2-(4-chlorophenyl)sulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide

C16H13ClN2O3S3 — CID 7254630

IUPAC2-(4-chlorophenyl)sulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)CSc3ccc(Cl)cc3)sc2c1
InChIInChI=1S/C16H13ClN2O3S3/c1-25(21,22)12-6-7-13-14(8-12)24-16(18-13)19-15(20)9-23-11-4-2-10(17)3-5-11/h2-8H,9H2,1H3,(H,18,19,20)
InChIKeyFDAXRYPLEKMIHU-UHFFFAOYSA-N
MW412.95 g/mol
LogP4.08
Rot. Bonds5

About 2-(4-chlorophenyl)sulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide

2-(4-chlorophenyl)sulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide (PubChem CID 7254630) has the molecular formula C16H13ClN2O3S3 and a molecular weight of 412.95 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
PubChem CID7254630
Molecular FormulaC16H13ClN2O3S3
Molecular Weight412.95 g/mol
Exact Mass411.98
IUPAC Name2-(4-chlorophenyl)sulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)CSc3ccc(Cl)cc3)sc2c1
InChIInChI=1S/C16H13ClN2O3S3/c1-25(21,22)12-6-7-13-14(8-12)24-16(18-13)19-15(20)9-23-11-4-2-10(17)3-5-11/h2-8H,9H2,1H3,(H,18,19,20)
InChIKeyFDAXRYPLEKMIHU-UHFFFAOYSA-N
XLogP4.08
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.95
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 7545579
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
CID 2349260
(2S)-2-(4-chlorophenyl)-3-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide
CID 40891449
2-phenylsulfanyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)acetamide
CID 7254675
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 55374613
2-(2,5-difluorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 167986896
2-(4-chlorophenyl)sulfanyl-1-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 25320478
2-(4-chlorophenyl)sulfanyl-N-(5-nitro-1,3-benzothiazol-2-yl)acetamide
CID 16850541
2-(3-chlorophenoxy)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 19174332
(3R)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-phenylbutanamide
CID 1164537
2-(azepan-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 650783
4-methylsulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 7565342

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide (CID 7254630) is 2-(4-chlorophenyl)sulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide is CS(=O)(=O)c1ccc2nc(NC(=O)CSc3ccc(Cl)cc3)sc2c1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is FDAXRYPLEKMIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O3S3/c1-25(21,22)12-6-7-13-14(8-12)24-16(18-13)19-15(20)9-23-11-4-2-10(17)3-5-11/h2-8H,9H2,1H3,(H,18,19,20).
What are the key properties of 2-(4-chlorophenyl)sulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide?
2-(4-chlorophenyl)sulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 412.95 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 7254630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).