N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanylpropanamide

C18H16ClN3O2S2 — CID 7254652

IUPACN-(6-acetamido-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanylpropanamide
SMILESCC(=O)Nc1ccc2nc(NC(=O)CCSc3ccc(Cl)cc3)sc2c1
InChIInChI=1S/C18H16ClN3O2S2/c1-11(23)20-13-4-7-15-16(10-13)26-18(21-15)22-17(24)8-9-25-14-5-2-12(19)3-6-14/h2-7,10H,8-9H2,1H3,(H,20,23)(H,21,22,24)
InChIKeyXVIAIOVGRUKMHL-UHFFFAOYSA-N
MW405.93 g/mol
LogP5.03
Rot. Bonds6

About N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanylpropanamide

N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanylpropanamide (PubChem CID 7254652) has the molecular formula C18H16ClN3O2S2 and a molecular weight of 405.93 g/mol. Its IUPAC name is N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(6-acetamido-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanylpropanamide
PubChem CID7254652
Molecular FormulaC18H16ClN3O2S2
Molecular Weight405.93 g/mol
Exact Mass405.04
IUPAC NameN-(6-acetamido-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanylpropanamide
SMILESCC(=O)Nc1ccc2nc(NC(=O)CCSc3ccc(Cl)cc3)sc2c1
InChIInChI=1S/C18H16ClN3O2S2/c1-11(23)20-13-4-7-15-16(10-13)26-18(21-15)22-17(24)8-9-25-14-5-2-12(19)3-6-14/h2-7,10H,8-9H2,1H3,(H,20,23)(H,21,22,24)
InChIKeyXVIAIOVGRUKMHL-UHFFFAOYSA-N
XLogP5.03
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.93
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-acetamido-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
CID 4281794
N-(6-bromo-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanylpropanamide
CID 41151948
N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide
CID 7545140
N-(6-bromo-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
CID 3315961
N-(6-acetamido-1,3-benzothiazol-2-yl)-2-phenylacetamide
CID 954022
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
2-(4-chlorophenyl)sulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 7254630
N-[6-[(2-chloroacetyl)amino]-1,3-benzothiazol-2-yl]butanamide
CID 141458638
N-[[2-(butanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]-4-chlorobenzamide
CID 22779775
N-[6-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1,3-benzothiazol-2-yl]-3,5-dimethyl-4-(trifluoromethyl)benzamide
CID 141458632
N-(4,6-dichloro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide
CID 8609678

Frequently Asked Questions

What is the IUPAC name of N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanylpropanamide?
The IUPAC name of N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanylpropanamide (CID 7254652) is N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanylpropanamide.
What is the SMILES notation for N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanylpropanamide?
The canonical SMILES for N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanylpropanamide is CC(=O)Nc1ccc2nc(NC(=O)CCSc3ccc(Cl)cc3)sc2c1.
What is the InChIKey of N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanylpropanamide?
The InChIKey is XVIAIOVGRUKMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O2S2/c1-11(23)20-13-4-7-15-16(10-13)26-18(21-15)22-17(24)8-9-25-14-5-2-12(19)3-6-14/h2-7,10H,8-9H2,1H3,(H,20,23)(H,21,22,24).
What are the key properties of N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanylpropanamide?
N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanylpropanamide has a molecular weight of 405.93 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanylpropanamide is sourced from PubChem (CID 7254652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).