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

C17H16N2O2S — CID 70682001

IUPAC2-[2-[(2-methylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid
SMILESCc1ccccc1CSc1nc2ccccc2n1CC(=O)O
InChIInChI=1S/C17H16N2O2S/c1-12-6-2-3-7-13(12)11-22-17-18-14-8-4-5-9-15(14)19(17)10-16(20)21/h2-9H,10-11H2,1H3,(H,20,21)
InChIKeyAFOPLMGCZZFTDN-UHFFFAOYSA-N
MW312.39 g/mol
LogP3.72
Rot. Bonds5

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

2-[2-[(2-methylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid (PubChem CID 70682001) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is 2-[2-[(2-methylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2-methylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid
PubChem CID70682001
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Name2-[2-[(2-methylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid
SMILESCc1ccccc1CSc1nc2ccccc2n1CC(=O)O
InChIInChI=1S/C17H16N2O2S/c1-12-6-2-3-7-13(12)11-22-17-18-14-8-4-5-9-15(14)19(17)10-16(20)21/h2-9H,10-11H2,1H3,(H,20,21)
InChIKeyAFOPLMGCZZFTDN-UHFFFAOYSA-N
XLogP3.72
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-methylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid?
The IUPAC name of 2-[2-[(2-methylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid (CID 70682001) is 2-[2-[(2-methylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[(2-methylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid?
The canonical SMILES for 2-[2-[(2-methylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid is Cc1ccccc1CSc1nc2ccccc2n1CC(=O)O.
What is the InChIKey of 2-[2-[(2-methylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid?
The InChIKey is AFOPLMGCZZFTDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-12-6-2-3-7-13(12)11-22-17-18-14-8-4-5-9-15(14)19(17)10-16(20)21/h2-9H,10-11H2,1H3,(H,20,21).
What are the key properties of 2-[2-[(2-methylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid?
2-[2-[(2-methylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid has a molecular weight of 312.39 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-methylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid is sourced from PubChem (CID 70682001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).