N-(2-benzylsulfanyl-1,3-benzothiazol-6-yl)-2-chlorobenzamide

C21H15ClN2OS2 — CID 3542038

IUPACN-(2-benzylsulfanyl-1,3-benzothiazol-6-yl)-2-chlorobenzamide
SMILESO=C(Nc1ccc2nc(SCc3ccccc3)sc2c1)c1ccccc1Cl
InChIInChI=1S/C21H15ClN2OS2/c22-17-9-5-4-8-16(17)20(25)23-15-10-11-18-19(12-15)27-21(24-18)26-13-14-6-2-1-3-7-14/h1-12H,13H2,(H,23,25)
InChIKeyCLGOUCHYZYQFRY-UHFFFAOYSA-N
MW410.95 g/mol
LogP6.49
Rot. Bonds5

About N-(2-benzylsulfanyl-1,3-benzothiazol-6-yl)-2-chlorobenzamide

N-(2-benzylsulfanyl-1,3-benzothiazol-6-yl)-2-chlorobenzamide (PubChem CID 3542038) has the molecular formula C21H15ClN2OS2 and a molecular weight of 410.95 g/mol. Its IUPAC name is N-(2-benzylsulfanyl-1,3-benzothiazol-6-yl)-2-chlorobenzamide.

Molecular Properties

Compound NameN-(2-benzylsulfanyl-1,3-benzothiazol-6-yl)-2-chlorobenzamide
PubChem CID3542038
Molecular FormulaC21H15ClN2OS2
Molecular Weight410.95 g/mol
Exact Mass410.03
IUPAC NameN-(2-benzylsulfanyl-1,3-benzothiazol-6-yl)-2-chlorobenzamide
SMILESO=C(Nc1ccc2nc(SCc3ccccc3)sc2c1)c1ccccc1Cl
InChIInChI=1S/C21H15ClN2OS2/c22-17-9-5-4-8-16(17)20(25)23-15-10-11-18-19(12-15)27-21(24-18)26-13-14-6-2-1-3-7-14/h1-12H,13H2,(H,23,25)
InChIKeyCLGOUCHYZYQFRY-UHFFFAOYSA-N
XLogP6.49
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.95
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[(4-tert-butylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-chlorobenzamide
CID 4546732
N-[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-methylbenzamide
CID 5009481
2-chloro-N-[2-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 46264043
2-[[2-[(2-cyanophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]benzoic acid
CID 3134917
2-chloro-N-(2-hydrazinyl-1,3-benzothiazol-6-yl)benzamide
CID 50882049
2-fluoro-N-(2-phenacylsulfanyl-1,3-benzothiazol-6-yl)benzamide
CID 1018306
N-[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(4-methylpiperazine-1-carbonyl)benzamide
CID 23907706
N-[2-[(4-methylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide
CID 23613262
N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]naphthalene-1-carboxamide
CID 1040778
2-chloro-N-[2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 1238917
N-(2-benzylsulfanyl-1,3-benzothiazol-6-yl)-2-(4-chloro-2-methylphenoxy)propanamide
CID 2751701
2-[[2-(2-amino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]carbamoyl]benzoate
CID 7430883

Frequently Asked Questions

What is the IUPAC name of N-(2-benzylsulfanyl-1,3-benzothiazol-6-yl)-2-chlorobenzamide?
The IUPAC name of N-(2-benzylsulfanyl-1,3-benzothiazol-6-yl)-2-chlorobenzamide (CID 3542038) is N-(2-benzylsulfanyl-1,3-benzothiazol-6-yl)-2-chlorobenzamide.
What is the SMILES notation for N-(2-benzylsulfanyl-1,3-benzothiazol-6-yl)-2-chlorobenzamide?
The canonical SMILES for N-(2-benzylsulfanyl-1,3-benzothiazol-6-yl)-2-chlorobenzamide is O=C(Nc1ccc2nc(SCc3ccccc3)sc2c1)c1ccccc1Cl.
What is the InChIKey of N-(2-benzylsulfanyl-1,3-benzothiazol-6-yl)-2-chlorobenzamide?
The InChIKey is CLGOUCHYZYQFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2OS2/c22-17-9-5-4-8-16(17)20(25)23-15-10-11-18-19(12-15)27-21(24-18)26-13-14-6-2-1-3-7-14/h1-12H,13H2,(H,23,25).
What are the key properties of N-(2-benzylsulfanyl-1,3-benzothiazol-6-yl)-2-chlorobenzamide?
N-(2-benzylsulfanyl-1,3-benzothiazol-6-yl)-2-chlorobenzamide has a molecular weight of 410.95 g/mol, XLogP of 6.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylsulfanyl-1,3-benzothiazol-6-yl)-2-chlorobenzamide is sourced from PubChem (CID 3542038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).