N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-phenylsulfanylacetamide

C16H13ClN2OS2 — CID 7254754

IUPACN-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-phenylsulfanylacetamide
SMILESCc1ccc(Cl)c2sc(NC(=O)CSc3ccccc3)nc12
InChIInChI=1S/C16H13ClN2OS2/c1-10-7-8-12(17)15-14(10)19-16(22-15)18-13(20)9-21-11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,18,19,20)
InChIKeyWOMKUJUCFBAKDH-UHFFFAOYSA-N
MW348.88 g/mol
LogP4.99
Rot. Bonds4

About N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-phenylsulfanylacetamide

N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-phenylsulfanylacetamide (PubChem CID 7254754) has the molecular formula C16H13ClN2OS2 and a molecular weight of 348.88 g/mol. Its IUPAC name is N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-phenylsulfanylacetamide.

Molecular Properties

Compound NameN-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-phenylsulfanylacetamide
PubChem CID7254754
Molecular FormulaC16H13ClN2OS2
Molecular Weight348.88 g/mol
Exact Mass348.02
IUPAC NameN-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-phenylsulfanylacetamide
SMILESCc1ccc(Cl)c2sc(NC(=O)CSc3ccccc3)nc12
InChIInChI=1S/C16H13ClN2OS2/c1-10-7-8-12(17)15-14(10)19-16(22-15)18-13(20)9-21-11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,18,19,20)
InChIKeyWOMKUJUCFBAKDH-UHFFFAOYSA-N
XLogP4.99
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.88
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-phenylsulfanylacetamide
CID 7254759
N-(4,7-dichloro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanylacetamide
CID 41320653
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-phenylsulfanylacetamide
CID 7254756
N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 7254503
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-phenylsulfanylacetamide
CID 7254698
N-(4,7-dichloro-1,3-benzothiazol-2-yl)propanamide
CID 2150740
2-(2-chlorophenoxy)-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)acetamide
CID 17100966
N-(3,4-dichlorophenyl)-2-phenylsulfanylacetamide
CID 767057
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonylacetamide
CID 41322234
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2,5-dimethylbenzamide
CID 7193169
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 7544939
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide
CID 8700238

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-phenylsulfanylacetamide?
The IUPAC name of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-phenylsulfanylacetamide (CID 7254754) is N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-phenylsulfanylacetamide.
What is the SMILES notation for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-phenylsulfanylacetamide?
The canonical SMILES for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-phenylsulfanylacetamide is Cc1ccc(Cl)c2sc(NC(=O)CSc3ccccc3)nc12.
What is the InChIKey of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-phenylsulfanylacetamide?
The InChIKey is WOMKUJUCFBAKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2OS2/c1-10-7-8-12(17)15-14(10)19-16(22-15)18-13(20)9-21-11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,18,19,20).
What are the key properties of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-phenylsulfanylacetamide?
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-phenylsulfanylacetamide has a molecular weight of 348.88 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-phenylsulfanylacetamide is sourced from PubChem (CID 7254754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).