2-[2-[(3-acetylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid

C18H16N2O3S — CID 11544651

IUPAC2-[2-[(3-acetylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid
SMILESCC(=O)c1cccc(CSc2nc3ccccc3n2CC(=O)O)c1
InChIInChI=1S/C18H16N2O3S/c1-12(21)14-6-4-5-13(9-14)11-24-18-19-15-7-2-3-8-16(15)20(18)10-17(22)23/h2-9H,10-11H2,1H3,(H,22,23)
InChIKeyWXQRGLAQJHWPBU-UHFFFAOYSA-N
MW340.40 g/mol
LogP3.62
Rot. Bonds6

About 2-[2-[(3-acetylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid

2-[2-[(3-acetylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid (PubChem CID 11544651) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is 2-[2-[(3-acetylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(3-acetylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid
PubChem CID11544651
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Name2-[2-[(3-acetylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid
SMILESCC(=O)c1cccc(CSc2nc3ccccc3n2CC(=O)O)c1
InChIInChI=1S/C18H16N2O3S/c1-12(21)14-6-4-5-13(9-14)11-24-18-19-15-7-2-3-8-16(15)20(18)10-17(22)23/h2-9H,10-11H2,1H3,(H,22,23)
InChIKeyWXQRGLAQJHWPBU-UHFFFAOYSA-N
XLogP3.62
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-acetylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid?
The IUPAC name of 2-[2-[(3-acetylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid (CID 11544651) is 2-[2-[(3-acetylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[(3-acetylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid?
The canonical SMILES for 2-[2-[(3-acetylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid is CC(=O)c1cccc(CSc2nc3ccccc3n2CC(=O)O)c1.
What is the InChIKey of 2-[2-[(3-acetylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid?
The InChIKey is WXQRGLAQJHWPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-12(21)14-6-4-5-13(9-14)11-24-18-19-15-7-2-3-8-16(15)20(18)10-17(22)23/h2-9H,10-11H2,1H3,(H,22,23).
What are the key properties of 2-[2-[(3-acetylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid?
2-[2-[(3-acetylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid has a molecular weight of 340.40 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-acetylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid is sourced from PubChem (CID 11544651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).