3-[2-[2-(4-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid

C19H20N2O3S — CID 2857621

IUPAC3-[2-[2-(4-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid
SMILESCc1ccc(OCCSc2nc3ccccc3n2CCC(=O)O)cc1
InChIInChI=1S/C19H20N2O3S/c1-14-6-8-15(9-7-14)24-12-13-25-19-20-16-4-2-3-5-17(16)21(19)11-10-18(22)23/h2-9H,10-13H2,1H3,(H,22,23)
InChIKeyDGTDOKZHSGHCRP-UHFFFAOYSA-N
MW356.45 g/mol
LogP3.99
Rot. Bonds8

About 3-[2-[2-(4-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid

3-[2-[2-(4-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid (PubChem CID 2857621) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is 3-[2-[2-(4-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-(4-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid
PubChem CID2857621
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Name3-[2-[2-(4-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid
SMILESCc1ccc(OCCSc2nc3ccccc3n2CCC(=O)O)cc1
InChIInChI=1S/C19H20N2O3S/c1-14-6-8-15(9-7-14)24-12-13-25-19-20-16-4-2-3-5-17(16)21(19)11-10-18(22)23/h2-9H,10-13H2,1H3,(H,22,23)
InChIKeyDGTDOKZHSGHCRP-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'}

Analyze 3-[2-[2-(4-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Etodesnitazene
CID 149797386
Metodesnitazene
CID 26412
3-(1-Methylbenzimidazol-2-yl)chromen-2-one
CID 951231
(2-{[2-(2,6-dimethylphenoxy)ethyl]sulfanyl}-1H-benzimidazol-1-yl)acetic acid
CID 2849295
2-(2-((2-(2-Fluorophenoxy)ethyl)thio)-1H-benzo[d]imidazol-1-yl)acetic acid
CID 2772712
1-Ethyl-2-(4-methoxy-benzyl)-1H-benzoimidazole
CID 962281
N-(4-ethoxybenzyl)-1-methyl-1H-benzimidazol-2-amine
CID 1090103
2-(1-acetylbenzimidazol-2-yl)sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 1273164
2-Methyl-1-[2-(4-methylphenoxy)ethyl]benzimidazole
CID 790960
3-(2-{[2-(3,4-dimethylphenoxy)ethyl]sulfanyl}-1H-benzimidazol-1-yl)propanoic acid
CID 2857161
[2-(2-p-Tolyloxy-ethylsulfanyl)-benzoimidazol-1-yl]-acetic acid
CID 2772706
1-ethyl-2-[(4-methylphenoxy)methyl]-1H-1,3-benzodiazole
CID 800809

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(4-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid?
The IUPAC name of 3-[2-[2-(4-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid (CID 2857621) is 3-[2-[2-(4-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[2-[2-(4-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid?
The canonical SMILES for 3-[2-[2-(4-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid is Cc1ccc(OCCSc2nc3ccccc3n2CCC(=O)O)cc1.
What is the InChIKey of 3-[2-[2-(4-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid?
The InChIKey is DGTDOKZHSGHCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-14-6-8-15(9-7-14)24-12-13-25-19-20-16-4-2-3-5-17(16)21(19)11-10-18(22)23/h2-9H,10-13H2,1H3,(H,22,23).
What are the key properties of 3-[2-[2-(4-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid?
3-[2-[2-(4-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-(4-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid is sourced from PubChem (CID 2857621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).