3-(3H-benzimidazol-5-yl)-4-(4-chlorophenyl)-5-sulfanyl-1H-imidazol-2-one

C16H11ClN4OS — CID 91401540

IUPAC3-(3H-benzimidazol-5-yl)-4-(4-chlorophenyl)-5-sulfanyl-1H-imidazol-2-one
SMILESO=c1[nH]c(S)c(-c2ccc(Cl)cc2)n1-c1ccc2nc[nH]c2c1
InChIInChI=1S/C16H11ClN4OS/c17-10-3-1-9(2-4-10)14-15(23)20-16(22)21(14)11-5-6-12-13(7-11)19-8-18-12/h1-8,23H,(H,18,19)(H,20,22)
InChIKeySXDDSNVJRMCODF-UHFFFAOYSA-N
MW342.81 g/mol
LogP3.65
Rot. Bonds2

About 3-(3H-benzimidazol-5-yl)-4-(4-chlorophenyl)-5-sulfanyl-1H-imidazol-2-one

3-(3H-benzimidazol-5-yl)-4-(4-chlorophenyl)-5-sulfanyl-1H-imidazol-2-one (PubChem CID 91401540) has the molecular formula C16H11ClN4OS and a molecular weight of 342.81 g/mol. Its IUPAC name is 3-(3H-benzimidazol-5-yl)-4-(4-chlorophenyl)-5-sulfanyl-1H-imidazol-2-one.

Molecular Properties

Compound Name3-(3H-benzimidazol-5-yl)-4-(4-chlorophenyl)-5-sulfanyl-1H-imidazol-2-one
PubChem CID91401540
Molecular FormulaC16H11ClN4OS
Molecular Weight342.81 g/mol
Exact Mass342.03
IUPAC Name3-(3H-benzimidazol-5-yl)-4-(4-chlorophenyl)-5-sulfanyl-1H-imidazol-2-one
SMILESO=c1[nH]c(S)c(-c2ccc(Cl)cc2)n1-c1ccc2nc[nH]c2c1
InChIInChI=1S/C16H11ClN4OS/c17-10-3-1-9(2-4-10)14-15(23)20-16(22)21(14)11-5-6-12-13(7-11)19-8-18-12/h1-8,23H,(H,18,19)(H,20,22)
InChIKeySXDDSNVJRMCODF-UHFFFAOYSA-N
XLogP3.65
TPSA66.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.81
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-(3H-benzimidazol-5-yl)-4-(2-bromo-5-fluorophenyl)-5-hydroxy-1H-imidazol-2-one
CID 90726850
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CID 91345204
1-(3H-benzimidazol-5-yl)-5-(2-chloro-3,6-difluorophenyl)-4-methylpyrrole-2,3-diol
CID 90992204
3-(3H-benzimidazol-5-yl)-5-(1H-indol-5-ylmethylamino)-4-(4-methylphenyl)-1H-imidazol-2-one
CID 90949610
3-(3H-benzimidazol-5-yl)-4-(4-chlorophenyl)-1,3-oxazolidin-2-one
CID 67036274
6-[5-(4-chlorophenyl)-1H-imidazol-2-yl]-1H-benzimidazole
CID 141365905
1-(3H-benzimidazol-5-yl)-5-(5-chloro-2-hydroxyphenyl)-4-(methylsulfanylmethyl)pyrrole-2,3-diol
CID 91326082
1-(3H-benzimidazol-5-yl)-5-(5-chloro-2-hydroxyphenyl)-4-ethylpyrrole-2,3-diol
CID 91080657
1-(3H-benzimidazol-5-yl)-4-hydroxy-6-methylpyridin-2-one
CID 54708010
6-[2-(4-chlorophenyl)pyrrolidin-1-yl]-1H-benzimidazole
CID 51030311
[1-(3H-benzimidazol-5-yl)-2-(3,4-dichlorophenyl)-4,5-dihydroxypyrrol-3-yl]-cyclohexylmethanone
CID 91378871
1-(3H-benzimidazol-5-yl)-5-(2-chloro-3,6-difluorophenyl)-4-methylpyrrolidine-2,3-dione
CID 90950346

Frequently Asked Questions

What is the IUPAC name of 3-(3H-benzimidazol-5-yl)-4-(4-chlorophenyl)-5-sulfanyl-1H-imidazol-2-one?
The IUPAC name of 3-(3H-benzimidazol-5-yl)-4-(4-chlorophenyl)-5-sulfanyl-1H-imidazol-2-one (CID 91401540) is 3-(3H-benzimidazol-5-yl)-4-(4-chlorophenyl)-5-sulfanyl-1H-imidazol-2-one.
What is the SMILES notation for 3-(3H-benzimidazol-5-yl)-4-(4-chlorophenyl)-5-sulfanyl-1H-imidazol-2-one?
The canonical SMILES for 3-(3H-benzimidazol-5-yl)-4-(4-chlorophenyl)-5-sulfanyl-1H-imidazol-2-one is O=c1[nH]c(S)c(-c2ccc(Cl)cc2)n1-c1ccc2nc[nH]c2c1.
What is the InChIKey of 3-(3H-benzimidazol-5-yl)-4-(4-chlorophenyl)-5-sulfanyl-1H-imidazol-2-one?
The InChIKey is SXDDSNVJRMCODF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN4OS/c17-10-3-1-9(2-4-10)14-15(23)20-16(22)21(14)11-5-6-12-13(7-11)19-8-18-12/h1-8,23H,(H,18,19)(H,20,22).
What are the key properties of 3-(3H-benzimidazol-5-yl)-4-(4-chlorophenyl)-5-sulfanyl-1H-imidazol-2-one?
3-(3H-benzimidazol-5-yl)-4-(4-chlorophenyl)-5-sulfanyl-1H-imidazol-2-one has a molecular weight of 342.81 g/mol, XLogP of 3.65, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3H-benzimidazol-5-yl)-4-(4-chlorophenyl)-5-sulfanyl-1H-imidazol-2-one is sourced from PubChem (CID 91401540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).