2-[2-[(4-chlorophenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid

C16H13ClN2O2S — CID 69465230

IUPAC2-[2-[(4-chlorophenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid
SMILESO=C(O)Cn1c(SCc2ccc(Cl)cc2)nc2ccccc21
InChIInChI=1S/C16H13ClN2O2S/c17-12-7-5-11(6-8-12)10-22-16-18-13-3-1-2-4-14(13)19(16)9-15(20)21/h1-8H,9-10H2,(H,20,21)
InChIKeyBBVWWGFWXDRCJF-UHFFFAOYSA-N
MW332.81 g/mol
LogP4.07
Rot. Bonds5

About 2-[2-[(4-chlorophenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid

2-[2-[(4-chlorophenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid (PubChem CID 69465230) has the molecular formula C16H13ClN2O2S and a molecular weight of 332.81 g/mol. Its IUPAC name is 2-[2-[(4-chlorophenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-chlorophenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid
PubChem CID69465230
Molecular FormulaC16H13ClN2O2S
Molecular Weight332.81 g/mol
Exact Mass332.04
IUPAC Name2-[2-[(4-chlorophenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid
SMILESO=C(O)Cn1c(SCc2ccc(Cl)cc2)nc2ccccc21
InChIInChI=1S/C16H13ClN2O2S/c17-12-7-5-11(6-8-12)10-22-16-18-13-3-1-2-4-14(13)19(16)9-15(20)21/h1-8H,9-10H2,(H,20,21)
InChIKeyBBVWWGFWXDRCJF-UHFFFAOYSA-N
XLogP4.07
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.81
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-chlorophenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid?
The IUPAC name of 2-[2-[(4-chlorophenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid (CID 69465230) is 2-[2-[(4-chlorophenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[(4-chlorophenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid?
The canonical SMILES for 2-[2-[(4-chlorophenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid is O=C(O)Cn1c(SCc2ccc(Cl)cc2)nc2ccccc21.
What is the InChIKey of 2-[2-[(4-chlorophenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid?
The InChIKey is BBVWWGFWXDRCJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O2S/c17-12-7-5-11(6-8-12)10-22-16-18-13-3-1-2-4-14(13)19(16)9-15(20)21/h1-8H,9-10H2,(H,20,21).
What are the key properties of 2-[2-[(4-chlorophenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid?
2-[2-[(4-chlorophenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid has a molecular weight of 332.81 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-chlorophenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid is sourced from PubChem (CID 69465230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).