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

C16H13ClN2O2S — CID 940896

IUPAC(2R)-2-(1H-benzimidazol-2-ylsulfanyl)-3-(4-chlorophenyl)propanoic acid
SMILESO=C(O)[C@@H](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)/t14-/m1/s1
InChIKeyABRPZKOCEXIQKC-CQSZACIVSA-N
MW332.81 g/mol
LogP4.00
Rot. Bonds5

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

(2R)-2-(1H-benzimidazol-2-ylsulfanyl)-3-(4-chlorophenyl)propanoic acid (PubChem CID 940896) has the molecular formula C16H13ClN2O2S and a molecular weight of 332.81 g/mol. Its IUPAC name is (2R)-2-(1H-benzimidazol-2-ylsulfanyl)-3-(4-chlorophenyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-(1H-benzimidazol-2-ylsulfanyl)-3-(4-chlorophenyl)propanoic acid
PubChem CID940896
Molecular FormulaC16H13ClN2O2S
Molecular Weight332.81 g/mol
Exact Mass332.04
IUPAC Name(2R)-2-(1H-benzimidazol-2-ylsulfanyl)-3-(4-chlorophenyl)propanoic acid
SMILESO=C(O)[C@@H](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)/t14-/m1/s1
InChIKeyABRPZKOCEXIQKC-CQSZACIVSA-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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Related Compounds

2-(1H-benzimidazol-2-ylsulfanyl)-3-phenylpropanoic acid
CID 16649578
(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-3-phenylpropanoic acid
CID 42066690
3-amino-2-(1H-benzimidazol-2-ylsulfanyl)propanoic acid
CID 64695466
3-(1H-benzimidazol-2-ylsulfanyl)-2-benzylbutanoic acid
CID 70493776
4-(1H-benzimidazol-2-ylsulfanyl)-2,2-dimethylpentanedioic acid
CID 18967189
2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-3-phenylpropanoic acid
CID 57371568
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]butanoic acid
CID 50878281
2-(1H-benzimidazol-2-ylsulfanyl)propanoic acid
CID 591299
3-(4-chlorophenyl)-2-(4-chlorophenyl)sulfanylpropanoic acid
CID 133245393
3-(2,5-dichlorophenyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoic acid
CID 4198724
2-(1H-benzimidazol-2-ylsulfanyl)-N-(5-chloro-2-methylphenyl)butanamide
CID 23772194
2-(4-chlorophenyl)sulfanyl-3-(4-phenoxyphenyl)propanoic acid
CID 133241111

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1H-benzimidazol-2-ylsulfanyl)-3-(4-chlorophenyl)propanoic acid?
The IUPAC name of (2R)-2-(1H-benzimidazol-2-ylsulfanyl)-3-(4-chlorophenyl)propanoic acid (CID 940896) is (2R)-2-(1H-benzimidazol-2-ylsulfanyl)-3-(4-chlorophenyl)propanoic acid.
What is the SMILES notation for (2R)-2-(1H-benzimidazol-2-ylsulfanyl)-3-(4-chlorophenyl)propanoic acid?
The canonical SMILES for (2R)-2-(1H-benzimidazol-2-ylsulfanyl)-3-(4-chlorophenyl)propanoic acid is O=C(O)[C@@H](Cc1ccc(Cl)cc1)Sc1nc2ccccc2[nH]1.
What is the InChIKey of (2R)-2-(1H-benzimidazol-2-ylsulfanyl)-3-(4-chlorophenyl)propanoic acid?
The InChIKey is ABRPZKOCEXIQKC-CQSZACIVSA-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)/t14-/m1/s1.
What are the key properties of (2R)-2-(1H-benzimidazol-2-ylsulfanyl)-3-(4-chlorophenyl)propanoic acid?
(2R)-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 (2R)-2-(1H-benzimidazol-2-ylsulfanyl)-3-(4-chlorophenyl)propanoic acid is sourced from PubChem (CID 940896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).