3-(2,5-dichlorophenyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoic acid

C17H14Cl2N2O2S — CID 4198724

IUPAC3-(2,5-dichlorophenyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoic acid
SMILESCc1ccc2nc(SC(Cc3cc(Cl)ccc3Cl)C(=O)O)[nH]c2c1
InChIInChI=1S/C17H14Cl2N2O2S/c1-9-2-5-13-14(6-9)21-17(20-13)24-15(16(22)23)8-10-7-11(18)3-4-12(10)19/h2-7,15H,8H2,1H3,(H,20,21)(H,22,23)
InChIKeyGPIXLZMBKNGRSR-UHFFFAOYSA-N
MW381.28 g/mol
LogP4.97
Rot. Bonds5

About 3-(2,5-dichlorophenyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoic acid

3-(2,5-dichlorophenyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoic acid (PubChem CID 4198724) has the molecular formula C17H14Cl2N2O2S and a molecular weight of 381.28 g/mol. Its IUPAC name is 3-(2,5-dichlorophenyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-(2,5-dichlorophenyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoic acid
PubChem CID4198724
Molecular FormulaC17H14Cl2N2O2S
Molecular Weight381.28 g/mol
Exact Mass380.02
IUPAC Name3-(2,5-dichlorophenyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoic acid
SMILESCc1ccc2nc(SC(Cc3cc(Cl)ccc3Cl)C(=O)O)[nH]c2c1
InChIInChI=1S/C17H14Cl2N2O2S/c1-9-2-5-13-14(6-9)21-17(20-13)24-15(16(22)23)8-10-7-11(18)3-4-12(10)19/h2-7,15H,8H2,1H3,(H,20,21)(H,22,23)
InChIKeyGPIXLZMBKNGRSR-UHFFFAOYSA-N
XLogP4.97
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.28
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]butanoic acid
CID 50878281
(2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]propanoic acid
CID 36688844
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butanamide
CID 62901634
(2R)-2-(1H-benzimidazol-2-ylsulfanyl)-3-(4-chlorophenyl)propanoic acid
CID 940896
(2S)-2-[(6-fluoro-1H-benzimidazol-2-yl)sulfanyl]butanoic acid
CID 41281946
1-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propan-2-one
CID 15133696
1-[4-chloro-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]phenyl]-N-methylmethanamine
CID 114864533
N,N-dimethyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetamide
CID 18198813
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-(6-methyl-1H-indazol-3-yl)ethanone
CID 144997221
N-(4-fluorophenyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butanamide
CID 24557244
2-(1H-benzimidazol-2-ylsulfanyl)-3-phenylpropanoic acid
CID 16649578
(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-3-phenylpropanoic acid
CID 42066690

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dichlorophenyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoic acid?
The IUPAC name of 3-(2,5-dichlorophenyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoic acid (CID 4198724) is 3-(2,5-dichlorophenyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 3-(2,5-dichlorophenyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoic acid?
The canonical SMILES for 3-(2,5-dichlorophenyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoic acid is Cc1ccc2nc(SC(Cc3cc(Cl)ccc3Cl)C(=O)O)[nH]c2c1.
What is the InChIKey of 3-(2,5-dichlorophenyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoic acid?
The InChIKey is GPIXLZMBKNGRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N2O2S/c1-9-2-5-13-14(6-9)21-17(20-13)24-15(16(22)23)8-10-7-11(18)3-4-12(10)19/h2-7,15H,8H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 3-(2,5-dichlorophenyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoic acid?
3-(2,5-dichlorophenyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoic acid has a molecular weight of 381.28 g/mol, XLogP of 4.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dichlorophenyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 4198724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).