2-(1H-benzimidazol-2-ylsulfanyl)-1-(1,3-benzodioxol-5-yl)ethanone

C16H12N2O3S — CID 659110

IUPAC2-(1H-benzimidazol-2-ylsulfanyl)-1-(1,3-benzodioxol-5-yl)ethanone
SMILESO=C(CSc1nc2ccccc2[nH]1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H12N2O3S/c19-13(10-5-6-14-15(7-10)21-9-20-14)8-22-16-17-11-3-1-2-4-12(11)18-16/h1-7H,8-9H2,(H,17,18)
InChIKeyCNBNLPOZEYIYTK-UHFFFAOYSA-N
MW312.35 g/mol
LogP3.27
Rot. Bonds4

About 2-(1H-benzimidazol-2-ylsulfanyl)-1-(1,3-benzodioxol-5-yl)ethanone

2-(1H-benzimidazol-2-ylsulfanyl)-1-(1,3-benzodioxol-5-yl)ethanone (PubChem CID 659110) has the molecular formula C16H12N2O3S and a molecular weight of 312.35 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylsulfanyl)-1-(1,3-benzodioxol-5-yl)ethanone.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylsulfanyl)-1-(1,3-benzodioxol-5-yl)ethanone
PubChem CID659110
Molecular FormulaC16H12N2O3S
Molecular Weight312.35 g/mol
Exact Mass312.06
IUPAC Name2-(1H-benzimidazol-2-ylsulfanyl)-1-(1,3-benzodioxol-5-yl)ethanone
SMILESO=C(CSc1nc2ccccc2[nH]1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H12N2O3S/c19-13(10-5-6-14-15(7-10)21-9-20-14)8-22-16-17-11-3-1-2-4-12(11)18-16/h1-7H,8-9H2,(H,17,18)
InChIKeyCNBNLPOZEYIYTK-UHFFFAOYSA-N
XLogP3.27
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(1H-benzimidazol-2-ylsulfanyl)-1-(1,3-benzodioxol-5-yl)ethanone 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

Nnc 92-1687
CID 4206177
1-(1,3-benzodioxol-5-yl)-2-[(5,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]-1-ethanone
CID 2814490
1-(3,4-dimethoxyphenyl)-2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)ethanone
CID 3999131
2-(1H-benzimidazol-2-ylsulfanyl)-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 1505274
N-[5-(1H-benzimidazol-2-yl)-2-methylphenyl]-1,3-benzodioxole-5-carboxamide
CID 1090030
N-[[3-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 4236237
1-(1,3-benzodioxol-5-yl)-2-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]ethanone
CID 1849630
1-(1,3-benzodioxol-5-yl)-2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)ethanone
CID 1994311
N-(1H-Benzo[d]imidazol-2-yl)-2-(3,4-dimethoxyphenyl)acetamide
CID 853078
1-Benzo[1,3]dioxol-5-yl-2-(5-methyl-1H-benzoimidazol-2-ylsulfanyl)-ethanone
CID 743593
1-(4-methoxyphenyl)-2-[(5-nitro-1H-benzimidazol-2-yl)thio]ethanone
CID 779601
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[(5-methyl-1H-benzimidazol-2-yl)thio]acetamide
CID 1297603

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-1-(1,3-benzodioxol-5-yl)ethanone?
The IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-1-(1,3-benzodioxol-5-yl)ethanone (CID 659110) is 2-(1H-benzimidazol-2-ylsulfanyl)-1-(1,3-benzodioxol-5-yl)ethanone.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylsulfanyl)-1-(1,3-benzodioxol-5-yl)ethanone?
The canonical SMILES for 2-(1H-benzimidazol-2-ylsulfanyl)-1-(1,3-benzodioxol-5-yl)ethanone is O=C(CSc1nc2ccccc2[nH]1)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1H-benzimidazol-2-ylsulfanyl)-1-(1,3-benzodioxol-5-yl)ethanone?
The InChIKey is CNBNLPOZEYIYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O3S/c19-13(10-5-6-14-15(7-10)21-9-20-14)8-22-16-17-11-3-1-2-4-12(11)18-16/h1-7H,8-9H2,(H,17,18).
What are the key properties of 2-(1H-benzimidazol-2-ylsulfanyl)-1-(1,3-benzodioxol-5-yl)ethanone?
2-(1H-benzimidazol-2-ylsulfanyl)-1-(1,3-benzodioxol-5-yl)ethanone has a molecular weight of 312.35 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylsulfanyl)-1-(1,3-benzodioxol-5-yl)ethanone is sourced from PubChem (CID 659110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).