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[ CAS No. 155559-81-2 ] {[proInfo.proName]}

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Chemical Structure| 155559-81-2
Chemical Structure| 155559-81-2
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Product Details of [ 155559-81-2 ]

CAS No. :155559-81-2 MDL No. :MFCD02181177
Formula : C7H4FNS2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :JXMNNMYCHOHEDG-UHFFFAOYSA-N
M.W : 185.24 Pubchem ID :2774531
Synonyms :

Calculated chemistry of [ 155559-81-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 46.83
TPSA : 79.93 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.64 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.19
Log Po/w (XLOGP3) : 2.52
Log Po/w (WLOGP) : 3.14
Log Po/w (MLOGP) : 2.21
Log Po/w (SILICOS-IT) : 3.85
Consensus Log Po/w : 2.78

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.18
Solubility : 0.122 mg/ml ; 0.000658 mol/l
Class : Soluble
Log S (Ali) : -3.84
Solubility : 0.0265 mg/ml ; 0.000143 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.36
Solubility : 0.0809 mg/ml ; 0.000437 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.11

Safety of [ 155559-81-2 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 155559-81-2 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 155559-81-2 ]

[ 155559-81-2 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 367-30-6 ]
  • [ 140-89-6 ]
  • [ 155559-81-2 ]
YieldReaction ConditionsOperation in experiment
76.5% In N,N-dimethyl-formamide; at 120℃; for 10h; Step 1) Synthesis of 5-fluorobenzo [d] thiazole-2-thiol 2, 5-Difluoroaniline (1.00 g, 7.75 mmol) and potassium ethylxanthate (2.73 g, 17.05 mmol) were added into N, N-dimethylformamide (50 mL) in turn, the mixture was heated at 120 ? for 10 h. After the reaction is complete, the mixture was cooled to rt and diluted with water (100 mL) . The resulting mixture was adjusted with hydrochloric acid (1 M) to pH 4 to 5. Some solid precipitated, the mixture was filtered by suction. The solid was dried at 50 ? under a vacuum to give the title compound as a white solid (1.11 g, 76.5%) .MS (ESI, pos. ion) m/z: 185.00 [M+H] +; and1H NMR (DMSO-d6, 600 MHz) ? (ppm) : 13.98 (s, 1H) , 7.55 (d, J = 8.2 Hz, 1H) , 7.36~7.31 (m, 2H) .
67% In N,N-dimethyl-formamide; at 120℃; for 0.25h;microwave; A mixture of 2,5-difluoro-phenylamine (129 mg, 1 mmol) and potassium o-ethyl dithiocarbonate (352 mg, 2.2 mmol) in DMF (5 mL) was heated to 120C for 15 min in microwave. The reaction mixture was cooled, diluted with 10 mL of ice water, and acidified with 3 mL of HCI solution (1 mol/L). Then the mixture was extracted with EtOAc (3 x 50 mL), washed with brine and dried over Na2SO/i. The dried organic layers were concentrated to give 5- fluorobenzo[d]thiazole-2-thiol (120 mg, 0.67 mmol, 67%). ESI-MS (M+l): 185 calc. for
40% In N,N-dimethyl-formamide; for 4h;Inert atmosphere; Heating; General procedure: GP3-1: A solution of 2-halo substituted aniline (1.0 eq), potassium ethyl xanthate (1.2 eq or 2.2 eq,typically 2.2 eq) in 10 volume of anhydrous DMF was heated at 100 0Cor 120 0C for 4 hours under nitrogen. TLC monitored the progress ofreaction. After completion, the reaction mixture was cooled to room temperature,diluted with water (10 volume) and neutralized by 1 M HCl solution to pH 5. Theformed precipitate was collected by filtration, rinsed with water, firstlydried by rotavapor, and then dried by oil pump to afford 2-mercaptobenzothiazole.GP3-2: 2-mercaptobenzothiazole in 10 volume ofanhydrous DCM, was added by sulfuryl chloride (SO2Cl2, 1volume) under ice-cooled condition. The mixture was stirred at rt for 1 hour,which was monitored by TLC. After consumption of starting material, the mixturewas diluted by 30 volume of ether, following quenching carefully by addingwater. Stirring was kept for 1 hour to make sure the SO2Cl2was totally consumed and product was released. Organic layer was collected,neutralized by saturated NaHCO3, dried over Na2SO4and purified by silica gel chromatograph to give the pure product, which wasfinally characterized by LC-MS and NMR.
  • 2
  • [ 155559-81-2 ]
  • [ 154327-27-2 ]
YieldReaction ConditionsOperation in experiment
75% With sulfuryl dichloride; at 20 - 60℃; for 100.0h; Sulfuryl chloride (0.3 mL, 4.41 mmol) was added neat to 5-fluoro-benzothiazole-2-thiol (680 mg, 3.67 mmol). The mixture was stirred at RT for 1 hour, and then heated to 60°C for 40 mins. The resulting solution was cooled to room temperature, and poured onto ice, extracted with EtOAc (3x50 mL), washed with brine and dried over Na2S04. The dried organic layers were concentrated to give 2-chloro-5-fluorobenzo[d]thiazole (520 mg, 2.75 mmol, 75percent). ESI-MS (M+l): 187 calc. for C7H5CIFN4S 186.
51% With sulfuryl dichloride; In dichloromethane; at 20℃; for 1.0h;Cooling with ice; General procedure: GP3-1: A solution of 2-halo substituted aniline (1.0 eq), potassium ethyl xanthate (1.2 eq or 2.2 eq,typically 2.2 eq) in 10 volume of anhydrous DMF was heated at 100 0Cor 120 0C for 4 hours under nitrogen. TLC monitored the progress ofreaction. After completion, the reaction mixture was cooled to room temperature,diluted with water (10 volume) and neutralized by 1 M HCl solution to pH 5. Theformed precipitate was collected by filtration, rinsed with water, firstlydried by rotavapor, and then dried by oil pump to afford 2-mercaptobenzothiazole.GP3-2: 2-mercaptobenzothiazole in 10 volume ofanhydrous DCM, was added by sulfuryl chloride (SO2Cl2, 1volume) under ice-cooled condition. The mixture was stirred at rt for 1 hour,which was monitored by TLC. After consumption of starting material, the mixturewas diluted by 30 volume of ether, following quenching carefully by addingwater. Stirring was kept for 1 hour to make sure the SO2Cl2was totally consumed and product was released. Organic layer was collected,neutralized by saturated NaHCO3, dried over Na2SO4and purified by silica gel chromatograph to give the pure product, which wasfinally characterized by LC-MS and NMR.
Sulfuryl chloride (50 muL, 0.65 mmol) was added neat to <strong>[155559-81-2]5-fluoro-1,3-benzothiazole-2-thiol</strong> (100 mg, 0.54 mmol). The mixture was stirred at ambient temperature for 1 h, then heated at 60° C. for 30 minutes. The resulting solution was cooled to rt, and poured onto ice. The title compound was collected by filtration, washed with water, and dried under vacuum. The solid obtained was used without further purification; LC-MS m/z 188.1 (MH+), ret. time 3.27 min.
With thionyl chloride; N,N-dimethyl-formamide; for 3.0h; Step 2) Synthesis of 2-chloro-5-fluorobenzo [d] thiazole To a 50 mL of reaction flask were added 5-fluorobenzo [d] thiazole-2-thiol (1.00 g, 5.40 mmol) , thionyl chloride (5 mL) and N, N-dimethylformamide (0.10 mL) . The mixture was refluxed for 3 h and cooled to rt. The mixture was concentrated in vacuo to give a product, which was used directly in the next step.

  • 3
  • [ 364-74-9 ]
  • [ 155559-81-2 ]
YieldReaction ConditionsOperation in experiment
(ii) 2-Mercapto-5-fluorobenzthiazole yellow solid mp 125 C. (dec) (from 1,4-difluoro-2-nitrobenzene)
  • 4
  • [ 155559-81-2 ]
  • [ 74-88-4 ]
  • [ 874880-53-2 ]
YieldReaction ConditionsOperation in experiment
Example 40Preparation of7V,7V-dicyclopropyl-6-ethyl-4-(5-fluorobenzo[d]thiazol-2-ylamino)-l- methyl-l,6-dihydroimidazo [4,5-d] pyrrolo [2,3-b] pyridine-7-carboxamide 40A Preparation of 5-fluoro-2- methylthio)benzo|"d"lthiazole[00284] To a solution of <strong>[155559-81-2]5-fluoro-2-mercaptobenzothiazole</strong> (0.15 g, 0.810 mmol) in THF (8.10 niL) cooled to 0 C was added sodium hydride (0.036 g, 0.891 mmol). After stirring 10 min, iodomethane (0.076 mL, 1.215 mmol) was added and the reaction mixture was slowly warmed to room temperature over 2 h. The reaction was diluted with ethyl acetate and quenched with saturated aqueous sodium bicarbonate. The organic layer was washed with brine, dried over anhydrous sodium sulfate, filtered and concentrated in vacuo. 5-fluoro-2-(methylthio)benzo[d]thiazole (0.178 g, 110 % yield) was isolated as a white solid. Material was used without any further purification.[00285] MS (ESI) m/z 200.0 (M+H)[00286] 1H NMR (400 MHz, CHLOROFORM-d) delta ppm 7.68 (dd, 1H, J= 8.81, 5.04 Hz), 7.56 (dd, 1H, J= 9.57, 2.52 Hz), 7.07 (td, 1H, J= 8.81, 2.52 Hz), 2.80 (s, 3H)
  • 5
  • [ 155559-81-2 ]
  • [ 1271021-89-6 ]
  • 6
  • [ 155559-81-2 ]
  • [ 1271024-87-3 ]
  • 7
  • [ 155559-81-2 ]
  • [ 1349184-76-4 ]
  • 8
  • [ 155559-81-2 ]
  • tert-butyl 4-(5-fluorobenzothiazol-2-yl)piperazine-1-carboxylate [ No CAS ]
  • 9
  • [ 155559-81-2 ]
  • 5-fluoro-2-(piperazin-1-yl)benzothiazole [ No CAS ]
  • 10
  • [ 155559-81-2 ]
  • 5-fluoro-2-(4-(1-(1-(thiophen-2-ylmethyl)-1H-tetrazol-5-yl)propyl)piperazin-1-yl)benzothiazole [ No CAS ]
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