2-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid

C21H15ClN2O2S — CID 46190896

IUPAC2-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nc2cc(-c3ccc(-c4ccccc4)cc3)c(Cl)cc2[nH]1
InChIInChI=1S/C21H15ClN2O2S/c22-17-11-19-18(23-21(24-19)27-12-20(25)26)10-16(17)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-11H,12H2,(H,23,24)(H,25,26)
InChIKeySQYZFDKEIMKUDV-UHFFFAOYSA-N
MW394.88 g/mol
LogP5.73
Rot. Bonds5

About 2-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid

2-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid (PubChem CID 46190896) has the molecular formula C21H15ClN2O2S and a molecular weight of 394.88 g/mol. Its IUPAC name is 2-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid
PubChem CID46190896
Molecular FormulaC21H15ClN2O2S
Molecular Weight394.88 g/mol
Exact Mass394.05
IUPAC Name2-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nc2cc(-c3ccc(-c4ccccc4)cc3)c(Cl)cc2[nH]1
InChIInChI=1S/C21H15ClN2O2S/c22-17-11-19-18(23-21(24-19)27-12-20(25)26)10-16(17)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-11H,12H2,(H,23,24)(H,25,26)
InChIKeySQYZFDKEIMKUDV-UHFFFAOYSA-N
XLogP5.73
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.88
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid (CID 46190896) is 2-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid is O=C(O)CSc1nc2cc(-c3ccc(-c4ccccc4)cc3)c(Cl)cc2[nH]1.
What is the InChIKey of 2-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid?
The InChIKey is SQYZFDKEIMKUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2O2S/c22-17-11-19-18(23-21(24-19)27-12-20(25)26)10-16(17)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-11H,12H2,(H,23,24)(H,25,26).
What are the key properties of 2-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid?
2-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid has a molecular weight of 394.88 g/mol, XLogP of 5.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 46190896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).