1849-73-6|7-Chlorobenzo[d]thiazole-2(3H)-thione| Ambeed

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Quality Control of [ 1849-73-6 ] Purity: 97% SDS Specification

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Product Details of [ 1849-73-6 ]

CAS No. :	1849-73-6
Formula :	C₇H₄ClNS₂
M.W :	201.70
SMILES Code :	S=C1SC2=C(Cl)C=CC=C2N1
MDL No. :	MFCD11656576
InChI Key :	VPDPFMGWDPYVEK-UHFFFAOYSA-N
Pubchem ID :	11171663

Safety of [ 1849-73-6 ]

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H302
Precautionary Statements:	P280-P305+P351+P338

Computational Chemistry of [ 1849-73-6 ] Show Less

Physicochemical Properties

Num. heavy atoms	11
Num. arom. heavy atoms	9
Fraction Csp3	0.0
Num. rotatable bonds	0
Num. H-bond acceptors	0.0
Num. H-bond donors	1.0
Molar Refractivity	52.02
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	76.12 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	1.87
Log P_o/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry	2.91
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	3.61
Log P_o/w (MLOGP)? MLOGP: Topological method implemented from Moriguchi I. et al. 1992 Chem. Pharm. Bull. Moriguchi I. et al. 1994 Chem. Pharm. Bull. Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.	2.02
Log P_o/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	5.38
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	3.16

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-3.53
Solubility	0.0596 mg/ml ; 0.000296 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble
Log S (Ali)? Ali: Topological method implemented from Ali J. et al. 2012 J. Chem. Inf. Model.	-4.17
Solubility	0.0137 mg/ml ; 0.0000677 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Moderately soluble
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	-3.7
Solubility	0.0402 mg/ml ; 0.000199 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble

Pharmacokinetics

GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg	High
BBB permeant? BBB permeation: according to the yolk of the BOILED-Egg	Yes
P-gp substrate? P-glycoprotein substrate: SVM model built on 1033 molecules (training set) and tested on 415 molecules (test set) 10-fold CV: ACC=0.72 / AUC=0.77 External: ACC=0.88 / AUC=0.94	No
CYP1A2 inhibitor? Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.83 / AUC=0.90 External: ACC=0.84 / AUC=0.91	Yes
CYP2C19 inhibitor? Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.80 / AUC=0.86 External: ACC=0.80 / AUC=0.87	Yes
CYP2C9 inhibitor? Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) and tested on 2075 molecules (test set) 10-fold CV: ACC=0.78 / AUC=0.85 External: ACC=0.71 / AUC=0.81	Yes
CYP2D6 inhibitor? Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) and tested on 1068 molecules (test set) 10-fold CV: ACC=0.79 / AUC=0.85 External: ACC=0.81 / AUC=0.87	No
CYP3A4 inhibitor? Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) and tested on 2579 molecules (test set) 10-fold CV: ACC=0.77 / AUC=0.85 External: ACC=0.78 / AUC=0.86	No
Log Kp (skin permeation)? Skin permeation: QSPR model implemented from Potts RO and Guy RH. 1992 Pharm. Res.	-5.46 cm/s

Druglikeness

Lipinski? Lipinski (Pfizer) filter: implemented from Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev. MW ≤ 500 MLOGP ≤ 4.15 N or O ≤ 10 NH or OH ≤ 5	0.0
Ghose? Ghose filter: implemented from Ghose AK. et al. 1999 J. Comb. Chem. 160 ≤ MW ≤ 480 -0.4 ≤ WLOGP ≤ 5.6 40 ≤ MR ≤ 130 20 ≤ atoms ≤ 70	None
Veber? Veber (GSK) filter: implemented from Veber DF. et al. 2002 J. Med. Chem. Rotatable bonds ≤ 10 TPSA ≤ 140	0.0
Egan? Egan (Pharmacia) filter: implemented from Egan WJ. et al. 2000 J. Med. Chem. WLOGP ≤ 5.88 TPSA ≤ 131.6	0.0
Muegge? Muegge (Bayer) filter: implemented from Muegge I. et al. 2001 J. Med. Chem. 200 ≤ MW ≤ 600 -2 ≤ XLOGP ≤ 5 TPSA ≤ 150 Num. rings ≤ 7 Num. carbon > 4 Num. heteroatoms > 1 Num. rotatable bonds ≤ 15 H-bond acc. ≤ 10 H-bond don. ≤ 5	0.0
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat implemented from Martin YC. 2005 J. Med. Chem.	0.55

Medicinal Chemistry

PAINS? Pan Assay Interference Structures: implemented from Baell JB. & Holloway GA. 2010 J. Med. Chem.	0.0 alert
Brenk? Structural Alert: implemented from Brenk R. et al. 2008 ChemMedChem	1.0 alert: heavy_metal
Leadlikeness? Leadlikeness: implemented from Teague SJ. 1999 Angew. Chem. Int. Ed. 250 ≤ MW ≤ 350 XLOGP ≤ 3.5 Num. rotatable bonds ≤ 7	No; 1 violation:MW<1.0
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties, trained on 12'782'590 molecules and tested on 40 external molecules (r² = 0.94)	2.43

Application In Synthesis of [ 1849-73-6 ]

* 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 [ 1849-73-6 ]

[ 1849-73-6 ] Synthesis Path-Downstream 1~35

1
[ 1849-73-6 ]
[ 74-88-4 ]
[ 2942-18-9 ]

References: [1]Gazzetta Chimica Italiana,1965,vol. 95,p. 490 - 498.
[2]Journal of Photochemistry and Photobiology B: Biology,2011,vol. 103,p. 215 - 221.

2
[ 1849-73-6 ]
[ 2942-23-6 ]

Yield	Reaction Conditions	Operation in experiment
94%		General procedure: A mixture of the 2-mercaptobenzo[d]thiazole (>1 g, 1 equiv) and sul-furyl chloride (10 equiv) was stirred at 20?25 °C for 15 min. Next, H 2 O(2 equiv) was added and the mixture was stirred at 20?25 °C for anadditional 3 h. A sample was taken, quenched with MeCN/H 2 O (2:1)and analyzed by HPLC. After completion of the reaction, the mixturewas diluted with MeCN (5 volumes) and slowly quenched with H 2 O(20 volumes). The product precipitated from the aqueous solution.The solid was collected and washed with H 2 O. Drying under vacuumafforded the pure product. In the case of the liquid product 2-chloro-benzo[d]thiazole (13), the reaction mixture was extracted withEtOAc. The organic layer was then dried and concentrated to affordthe product as an oil.

References: [1]Synthesis,2018,vol. 50,p. 2027 - 2032.
[2]Journal of Heterocyclic Chemistry,2005,vol. 42,p. 727 - 730.
[3]Gazzetta Chimica Italiana,1965,vol. 95,p. 490 - 498.

Yield	Reaction Conditions	Operation in experiment
100%	In ethanol;Reflux;	General procedure: a) 6-Fluoro-benzooxazole-2-thiol (1a) 2-amino-5-fluoro-phenol (10 g, 79 mmol) is placed in the presence of potassium O-ethylcarbonodithioate (27.7 g, 173 mmol) in 100 mL of ethanol at reflux overnight. After reduction to dryness the residue is triturated in a solution of HCl 1N, filtered and then rinsed with HCl 1N. After drying under vacuum, 13.8 g of a brown solid is isolated (quantitative yield).
	In N,N-dimethyl-formamide; at 120℃; for 4h;Inert atmosphere;	General procedure: Into a solution of 2-bromo-5-(trifluoromethyl)aniline (1.5 g, 6.25 mmol, 1.00 equiv) in N,N-dimethylformamide (10.0 mL) was added ethoxy(potassiosulfanyl)methanethione (2.2 g, 13.72 mmol, 2.20 equiv) under nitrogen. The resulting mixture was heated for 4 h at 120°C in an oil bath. After cooled down, water (70.0 mL) and hydrogen chloride (15.0 mL, 1 mol L) were added. The solid was collected by filtration, dissolved in ethyl acetate and dried over anhydrous sodium sulfate. Filtration and evaporation of the solvent afforded the title compound, as a gray white solid. MS m/z [M+H]+(ESI): 236

4
[ 28563-38-4 ]
[ 608-27-5 ]
[ 1849-73-6 ]

References: [1]Journal of Heterocyclic Chemistry,2005,vol. 42,p. 727 - 730.

5
[ 140-89-6 ]
[ 608-27-5 ]
[ 1849-73-6 ]

References: [1]Journal of Medicinal Chemistry,2006,vol. 49,p. 5352 - 5362.
[2]Journal of Photochemistry and Photobiology B: Biology,2011,vol. 103,p. 215 - 221.

6
[ 908355-66-8 ]
[ 1849-73-6 ]
9-propyl-8-(7-chlorobenzothiazol-2-ylsulfanyl)-9H-purin-6-ylamine [ No CAS ]