2-[4-(4-chlorophenyl)sulfanylphenyl]-3H-benzimidazole-5-carboxamide

C20H14ClN3OS — CID 10177780

IUPAC2-[4-(4-chlorophenyl)sulfanylphenyl]-3H-benzimidazole-5-carboxamide
SMILESNC(=O)c1ccc2nc(-c3ccc(Sc4ccc(Cl)cc4)cc3)[nH]c2c1
InChIInChI=1S/C20H14ClN3OS/c21-14-4-8-16(9-5-14)26-15-6-1-12(2-7-15)20-23-17-10-3-13(19(22)25)11-18(17)24-20/h1-11H,(H2,22,25)(H,23,24)
InChIKeyBCMSRTVJHVFYFF-UHFFFAOYSA-N
MW379.87 g/mol
LogP5.13
Rot. Bonds4

About 2-[4-(4-chlorophenyl)sulfanylphenyl]-3H-benzimidazole-5-carboxamide

2-[4-(4-chlorophenyl)sulfanylphenyl]-3H-benzimidazole-5-carboxamide (PubChem CID 10177780) has the molecular formula C20H14ClN3OS and a molecular weight of 379.87 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)sulfanylphenyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)sulfanylphenyl]-3H-benzimidazole-5-carboxamide
PubChem CID10177780
Molecular FormulaC20H14ClN3OS
Molecular Weight379.87 g/mol
Exact Mass379.05
IUPAC Name2-[4-(4-chlorophenyl)sulfanylphenyl]-3H-benzimidazole-5-carboxamide
SMILESNC(=O)c1ccc2nc(-c3ccc(Sc4ccc(Cl)cc4)cc3)[nH]c2c1
InChIInChI=1S/C20H14ClN3OS/c21-14-4-8-16(9-5-14)26-15-6-1-12(2-7-15)20-23-17-10-3-13(19(22)25)11-18(17)24-20/h1-11H,(H2,22,25)(H,23,24)
InChIKeyBCMSRTVJHVFYFF-UHFFFAOYSA-N
XLogP5.13
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.87
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)sulfanylphenyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-[4-(4-chlorophenyl)sulfanylphenyl]-3H-benzimidazole-5-carboxamide (CID 10177780) is 2-[4-(4-chlorophenyl)sulfanylphenyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[4-(4-chlorophenyl)sulfanylphenyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-[4-(4-chlorophenyl)sulfanylphenyl]-3H-benzimidazole-5-carboxamide is NC(=O)c1ccc2nc(-c3ccc(Sc4ccc(Cl)cc4)cc3)[nH]c2c1.
What is the InChIKey of 2-[4-(4-chlorophenyl)sulfanylphenyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is BCMSRTVJHVFYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3OS/c21-14-4-8-16(9-5-14)26-15-6-1-12(2-7-15)20-23-17-10-3-13(19(22)25)11-18(17)24-20/h1-11H,(H2,22,25)(H,23,24).
What are the key properties of 2-[4-(4-chlorophenyl)sulfanylphenyl]-3H-benzimidazole-5-carboxamide?
2-[4-(4-chlorophenyl)sulfanylphenyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 379.87 g/mol, XLogP of 5.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)sulfanylphenyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 10177780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).