2-[2-[2-(4-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetic acid

C18H18N2O3S — CID 2772706

IUPAC2-[2-[2-(4-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetic acid
SMILESCc1ccc(OCCSc2nc3ccccc3n2CC(=O)O)cc1
InChIInChI=1S/C18H18N2O3S/c1-13-6-8-14(9-7-13)23-10-11-24-18-19-15-4-2-3-5-16(15)20(18)12-17(21)22/h2-9H,10-12H2,1H3,(H,21,22)
InChIKeyIAPUDLWFEXAJCG-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.60
Rot. Bonds7

About 2-[2-[2-(4-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetic acid

2-[2-[2-(4-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetic acid (PubChem CID 2772706) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is 2-[2-[2-(4-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-(4-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetic acid
PubChem CID2772706
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name2-[2-[2-(4-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetic acid
SMILESCc1ccc(OCCSc2nc3ccccc3n2CC(=O)O)cc1
InChIInChI=1S/C18H18N2O3S/c1-13-6-8-14(9-7-13)23-10-11-24-18-19-15-4-2-3-5-16(15)20(18)12-17(21)22/h2-9H,10-12H2,1H3,(H,21,22)
InChIKeyIAPUDLWFEXAJCG-UHFFFAOYSA-N
XLogP3.60
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetic acid?
The IUPAC name of 2-[2-[2-(4-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetic acid (CID 2772706) is 2-[2-[2-(4-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[2-(4-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetic acid?
The canonical SMILES for 2-[2-[2-(4-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetic acid is Cc1ccc(OCCSc2nc3ccccc3n2CC(=O)O)cc1.
What is the InChIKey of 2-[2-[2-(4-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetic acid?
The InChIKey is IAPUDLWFEXAJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-13-6-8-14(9-7-13)23-10-11-24-18-19-15-4-2-3-5-16(15)20(18)12-17(21)22/h2-9H,10-12H2,1H3,(H,21,22).
What are the key properties of 2-[2-[2-(4-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetic acid?
2-[2-[2-(4-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetic acid has a molecular weight of 342.42 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetic acid is sourced from PubChem (CID 2772706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).