3-[2-[2-(2-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid

C19H20N2O3S — CID 2772724

IUPAC3-[2-[2-(2-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid
SMILESCc1ccccc1OCCSc1nc2ccccc2n1CCC(=O)O
InChIInChI=1S/C19H20N2O3S/c1-14-6-2-5-9-17(14)24-12-13-25-19-20-15-7-3-4-8-16(15)21(19)11-10-18(22)23/h2-9H,10-13H2,1H3,(H,22,23)
InChIKeyFTDDTOVSYOMCTM-UHFFFAOYSA-N
MW356.45 g/mol
LogP3.99
Rot. Bonds8

About 3-[2-[2-(2-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid

3-[2-[2-(2-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid (PubChem CID 2772724) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is 3-[2-[2-(2-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-(2-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid
PubChem CID2772724
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Name3-[2-[2-(2-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid
SMILESCc1ccccc1OCCSc1nc2ccccc2n1CCC(=O)O
InChIInChI=1S/C19H20N2O3S/c1-14-6-2-5-9-17(14)24-12-13-25-19-20-15-7-3-4-8-16(15)21(19)11-10-18(22)23/h2-9H,10-13H2,1H3,(H,22,23)
InChIKeyFTDDTOVSYOMCTM-UHFFFAOYSA-N
XLogP3.99
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.99
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 3-[2-[2-(2-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid?
The IUPAC name of 3-[2-[2-(2-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid (CID 2772724) is 3-[2-[2-(2-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[2-[2-(2-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid?
The canonical SMILES for 3-[2-[2-(2-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid is Cc1ccccc1OCCSc1nc2ccccc2n1CCC(=O)O.
What is the InChIKey of 3-[2-[2-(2-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid?
The InChIKey is FTDDTOVSYOMCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-14-6-2-5-9-17(14)24-12-13-25-19-20-15-7-3-4-8-16(15)21(19)11-10-18(22)23/h2-9H,10-13H2,1H3,(H,22,23).
What are the key properties of 3-[2-[2-(2-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid?
3-[2-[2-(2-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid has a molecular weight of 356.45 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(2-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid is sourced from PubChem (CID 2772724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).