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

C18H16N2O4S — CID 69457082

IUPAC2-[2-[(2-methoxycarbonylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid
SMILESCOC(=O)c1ccccc1CSc1nc2ccccc2n1CC(=O)O
InChIInChI=1S/C18H16N2O4S/c1-24-17(23)13-7-3-2-6-12(13)11-25-18-19-14-8-4-5-9-15(14)20(18)10-16(21)22/h2-9H,10-11H2,1H3,(H,21,22)
InChIKeyANSPVIFHKVYHGI-UHFFFAOYSA-N
MW356.40 g/mol
LogP3.20
Rot. Bonds6

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

2-[2-[(2-methoxycarbonylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid (PubChem CID 69457082) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is 2-[2-[(2-methoxycarbonylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2-methoxycarbonylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid
PubChem CID69457082
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC Name2-[2-[(2-methoxycarbonylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid
SMILESCOC(=O)c1ccccc1CSc1nc2ccccc2n1CC(=O)O
InChIInChI=1S/C18H16N2O4S/c1-24-17(23)13-7-3-2-6-12(13)11-25-18-19-14-8-4-5-9-15(14)20(18)10-16(21)22/h2-9H,10-11H2,1H3,(H,21,22)
InChIKeyANSPVIFHKVYHGI-UHFFFAOYSA-N
XLogP3.20
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-methoxycarbonylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid?
The IUPAC name of 2-[2-[(2-methoxycarbonylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid (CID 69457082) is 2-[2-[(2-methoxycarbonylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[(2-methoxycarbonylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid?
The canonical SMILES for 2-[2-[(2-methoxycarbonylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid is COC(=O)c1ccccc1CSc1nc2ccccc2n1CC(=O)O.
What is the InChIKey of 2-[2-[(2-methoxycarbonylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid?
The InChIKey is ANSPVIFHKVYHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S/c1-24-17(23)13-7-3-2-6-12(13)11-25-18-19-14-8-4-5-9-15(14)20(18)10-16(21)22/h2-9H,10-11H2,1H3,(H,21,22).
What are the key properties of 2-[2-[(2-methoxycarbonylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid?
2-[2-[(2-methoxycarbonylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid has a molecular weight of 356.40 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-methoxycarbonylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid is sourced from PubChem (CID 69457082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).