4-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanylmethyl]benzoic acid

C22H17ClN2O2S — CID 10476586

IUPAC4-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CSc2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H17ClN2O2S/c23-18-11-7-15(8-12-18)13-25-20-4-2-1-3-19(20)24-22(25)28-14-16-5-9-17(10-6-16)21(26)27/h1-12H,13-14H2,(H,26,27)
InChIKeyDPIMGXPIHCVDKS-UHFFFAOYSA-N
MW408.91 g/mol
LogP5.73
Rot. Bonds6

About 4-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanylmethyl]benzoic acid

4-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanylmethyl]benzoic acid (PubChem CID 10476586) has the molecular formula C22H17ClN2O2S and a molecular weight of 408.91 g/mol. Its IUPAC name is 4-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanylmethyl]benzoic acid
PubChem CID10476586
Molecular FormulaC22H17ClN2O2S
Molecular Weight408.91 g/mol
Exact Mass408.07
IUPAC Name4-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CSc2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H17ClN2O2S/c23-18-11-7-15(8-12-18)13-25-20-4-2-1-3-19(20)24-22(25)28-14-16-5-9-17(10-6-16)21(26)27/h1-12H,13-14H2,(H,26,27)
InChIKeyDPIMGXPIHCVDKS-UHFFFAOYSA-N
XLogP5.73
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.91
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanylmethyl]benzoic acid (CID 10476586) is 4-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanylmethyl]benzoic acid is O=C(O)c1ccc(CSc2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanylmethyl]benzoic acid?
The InChIKey is DPIMGXPIHCVDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O2S/c23-18-11-7-15(8-12-18)13-25-20-4-2-1-3-19(20)24-22(25)28-14-16-5-9-17(10-6-16)21(26)27/h1-12H,13-14H2,(H,26,27).
What are the key properties of 4-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanylmethyl]benzoic acid?
4-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanylmethyl]benzoic acid has a molecular weight of 408.91 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 10476586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).