2-(1H-benzimidazol-2-ylsulfanyl)-3-(4-chlorophenyl)propanoic acid

C16H13ClN2O2S — CID 4746758

IUPAC2-(1H-benzimidazol-2-ylsulfanyl)-3-(4-chlorophenyl)propanoic acid
SMILESO=C(O)C(Cc1ccc(Cl)cc1)Sc1nc2ccccc2[nH]1
InChIInChI=1S/C16H13ClN2O2S/c17-11-7-5-10(6-8-11)9-14(15(20)21)22-16-18-12-3-1-2-4-13(12)19-16/h1-8,14H,9H2,(H,18,19)(H,20,21)
InChIKeyABRPZKOCEXIQKC-UHFFFAOYSA-N
MW332.81 g/mol
LogP4.00
Rot. Bonds5

About 2-(1H-benzimidazol-2-ylsulfanyl)-3-(4-chlorophenyl)propanoic acid

2-(1H-benzimidazol-2-ylsulfanyl)-3-(4-chlorophenyl)propanoic acid (PubChem CID 4746758) has the molecular formula C16H13ClN2O2S and a molecular weight of 332.81 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylsulfanyl)-3-(4-chlorophenyl)propanoic acid.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylsulfanyl)-3-(4-chlorophenyl)propanoic acid
PubChem CID4746758
Molecular FormulaC16H13ClN2O2S
Molecular Weight332.81 g/mol
Exact Mass332.04
IUPAC Name2-(1H-benzimidazol-2-ylsulfanyl)-3-(4-chlorophenyl)propanoic acid
SMILESO=C(O)C(Cc1ccc(Cl)cc1)Sc1nc2ccccc2[nH]1
InChIInChI=1S/C16H13ClN2O2S/c17-11-7-5-10(6-8-11)9-14(15(20)21)22-16-18-12-3-1-2-4-13(12)19-16/h1-8,14H,9H2,(H,18,19)(H,20,21)
InChIKeyABRPZKOCEXIQKC-UHFFFAOYSA-N
XLogP4.00
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.81
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-3-(4-chlorophenyl)propanoic acid?
The IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-3-(4-chlorophenyl)propanoic acid (CID 4746758) is 2-(1H-benzimidazol-2-ylsulfanyl)-3-(4-chlorophenyl)propanoic acid.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylsulfanyl)-3-(4-chlorophenyl)propanoic acid?
The canonical SMILES for 2-(1H-benzimidazol-2-ylsulfanyl)-3-(4-chlorophenyl)propanoic acid is O=C(O)C(Cc1ccc(Cl)cc1)Sc1nc2ccccc2[nH]1.
What is the InChIKey of 2-(1H-benzimidazol-2-ylsulfanyl)-3-(4-chlorophenyl)propanoic acid?
The InChIKey is ABRPZKOCEXIQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O2S/c17-11-7-5-10(6-8-11)9-14(15(20)21)22-16-18-12-3-1-2-4-13(12)19-16/h1-8,14H,9H2,(H,18,19)(H,20,21).
What are the key properties of 2-(1H-benzimidazol-2-ylsulfanyl)-3-(4-chlorophenyl)propanoic acid?
2-(1H-benzimidazol-2-ylsulfanyl)-3-(4-chlorophenyl)propanoic acid has a molecular weight of 332.81 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylsulfanyl)-3-(4-chlorophenyl)propanoic acid is sourced from PubChem (CID 4746758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).