2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide

C14H16ClN3O3S2 — CID 5029978

IUPAC2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
SMILESCN(C(=O)CSc1nc2ccc(Cl)cc2[nH]1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H16ClN3O3S2/c1-18(10-4-5-23(20,21)8-10)13(19)7-22-14-16-11-3-2-9(15)6-12(11)17-14/h2-3,6,10H,4-5,7-8H2,1H3,(H,16,17)
InChIKeyXVIAZTMMSZCPFE-UHFFFAOYSA-N
MW373.89 g/mol
LogP1.95
Rot. Bonds4

About 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide

2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide (PubChem CID 5029978) has the molecular formula C14H16ClN3O3S2 and a molecular weight of 373.89 g/mol. Its IUPAC name is 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide.

Molecular Properties

Compound Name2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
PubChem CID5029978
Molecular FormulaC14H16ClN3O3S2
Molecular Weight373.89 g/mol
Exact Mass373.03
IUPAC Name2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
SMILESCN(C(=O)CSc1nc2ccc(Cl)cc2[nH]1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H16ClN3O3S2/c1-18(10-4-5-23(20,21)8-10)13(19)7-22-14-16-11-3-2-9(15)6-12(11)17-14/h2-3,6,10H,4-5,7-8H2,1H3,(H,16,17)
InChIKeyXVIAZTMMSZCPFE-UHFFFAOYSA-N
XLogP1.95
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.89
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1H-benzimidazol-2-ylsulfanyl)-N-cyclopentylacetamide
CID 756022
Acetamide, 2-(1H-benzimidazol-2-ylthio)-N-(4-chlorophenyl)-
CID 218692
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-cyclopentylacetamide
CID 2087499
2-(1H-benzimidazol-2-ylsulfanyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 4374872
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 5138165
6-chloro-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-3-yl]-1H-benzimidazole-2-sulfonamide
CID 57392347
2-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 2080370
2-[(6-chloro-1H-benzimidazol-2-yl)thio]-N-phenethyl-acetamide
CID 2081872
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 2087864
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 3300900
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
CID 4327842
2-(1H-benzimidazol-2-ylsulfanyl)-1-(2-methylpiperidin-1-yl)ethanone
CID 5131087

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The IUPAC name of 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide (CID 5029978) is 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide.
What is the SMILES notation for 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The canonical SMILES for 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide is CN(C(=O)CSc1nc2ccc(Cl)cc2[nH]1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The InChIKey is XVIAZTMMSZCPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O3S2/c1-18(10-4-5-23(20,21)8-10)13(19)7-22-14-16-11-3-2-9(15)6-12(11)17-14/h2-3,6,10H,4-5,7-8H2,1H3,(H,16,17).
What are the key properties of 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide has a molecular weight of 373.89 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide is sourced from PubChem (CID 5029978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).