2-{[1-(4-ethoxyphenyl)-1H-1,3-benzodiazol-2-yl]sulfanyl}acetic acid

• ChemBase ID: 234636
• Molecular Formular: C17H16N2O3S
• Molecular Mass: 328.38554
• Monoisotopic Mass: 328.08816338
• SMILES: c1(n(c2c(n1)cccc2)c1ccc(cc1)OCC)SCC(=O)O
• Canonical SMILES: CCOc1ccc(cc1)n1c(SCC(=O)O)nc2c1cccc2
• InChI: InChI=1S/C17H16N2O3S/c1-2-22-13-9-7-12(8-10-13)19-15-6-4-3-5-14(15)18-17(19)23-11-16(20)21/h3-10H,2,11H2,1H3,(H,20,21)
• InChIKey: IXTAKYDPUFKVJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(4-ethoxyphenyl)-1H-1,3-benzodiazol-2-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[1-(4-ethoxyphenyl)-1,3-benzodiazol-2-yl]sulfanyl}acetic acid
• Synonyms: {[1-(4-ethoxyphenyl)-1H-benzimidazol-2-yl]thio}acetic acid

Database IDs

• MDL Number: MFCD05273440
• PubChem SID: 164290546
• PubChem CID: 3867937

CALCULATED PROPERTIES

• Acid pKa: 3.3604605
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0133214
• LogD (pH = 7.4): 0.35072193
• Log P: 3.0438137
• Molar Refractivity: 99.6383 cm^3
• Polarizability: 36.537895 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.368

Product Information

• Purity: 95%