3-chloro-N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide

C18H17ClN2OS2 — CID 3772379

IUPAC3-chloro-N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide
SMILESCC(C)CSc1nc2ccc(NC(=O)c3cccc(Cl)c3)cc2s1
InChIInChI=1S/C18H17ClN2OS2/c1-11(2)10-23-18-21-15-7-6-14(9-16(15)24-18)20-17(22)12-4-3-5-13(19)8-12/h3-9,11H,10H2,1-2H3,(H,20,22)
InChIKeyPJISWORVWLLAGM-UHFFFAOYSA-N
MW376.93 g/mol
LogP5.95
Rot. Bonds5

About 3-chloro-N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide

3-chloro-N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide (PubChem CID 3772379) has the molecular formula C18H17ClN2OS2 and a molecular weight of 376.93 g/mol. Its IUPAC name is 3-chloro-N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide
PubChem CID3772379
Molecular FormulaC18H17ClN2OS2
Molecular Weight376.93 g/mol
Exact Mass376.05
IUPAC Name3-chloro-N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide
SMILESCC(C)CSc1nc2ccc(NC(=O)c3cccc(Cl)c3)cc2s1
InChIInChI=1S/C18H17ClN2OS2/c1-11(2)10-23-18-21-15-7-6-14(9-16(15)24-18)20-17(22)12-4-3-5-13(19)8-12/h3-9,11H,10H2,1-2H3,(H,20,22)
InChIKeyPJISWORVWLLAGM-UHFFFAOYSA-N
XLogP5.95
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.93
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-chloro-N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide
CID 937136
3-chloro-N-[2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 46264095
3-chloro-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide
CID 7915285
3-methyl-N-[2-(3-methylbutylsulfanyl)-1,3-benzothiazol-6-yl]benzamide
CID 2034693
3,5-dichloro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)benzamide
CID 43952428
N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)-4-methylbenzamide
CID 937848
N-[2-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-methylbenzamide
CID 980193
3-chloro-N-[3-[(1S)-1-hydroxyethyl]phenyl]benzamide
CID 27209859
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)benzamide
CID 959118
4-chloro-N-[2-[2-(N-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 46264001
N-[2-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-fluorobenzamide
CID 980153
4-chloro-N-[2-[(2,4-dimethylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]benzamide
CID 3475709

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide?
The IUPAC name of 3-chloro-N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide (CID 3772379) is 3-chloro-N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide.
What is the SMILES notation for 3-chloro-N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide?
The canonical SMILES for 3-chloro-N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide is CC(C)CSc1nc2ccc(NC(=O)c3cccc(Cl)c3)cc2s1.
What is the InChIKey of 3-chloro-N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide?
The InChIKey is PJISWORVWLLAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2OS2/c1-11(2)10-23-18-21-15-7-6-14(9-16(15)24-18)20-17(22)12-4-3-5-13(19)8-12/h3-9,11H,10H2,1-2H3,(H,20,22).
What are the key properties of 3-chloro-N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide?
3-chloro-N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide has a molecular weight of 376.93 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide is sourced from PubChem (CID 3772379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).