2-{[(4E)-1-benzyl-4-[(4-methoxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-2-yl]sulfanyl}acetic acid

• ChemBase ID: 232318
• Molecular Formular: C20H18N2O4S
• Molecular Mass: 382.43292
• Monoisotopic Mass: 382.09872807
• SMILES: N1(C(=N/C(=C/c2ccc(cc2)OC)/C1=O)SCC(=O)O)Cc1ccccc1
• Canonical SMILES: COc1ccc(cc1)/C=C\1/N=C(N(C1=O)Cc1ccccc1)SCC(=O)O
• InChI: InChI=1S/C20H18N2O4S/c1-26-16-9-7-14(8-10-16)11-17-19(25)22(12-15-5-3-2-4-6-15)20(21-17)27-13-18(23)24/h2-11H,12-13H2,1H3,(H,23,24)/b17-11+
• InChIKey: IKPIHMNXILVOAO-GZTJUZNOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4E)-1-benzyl-4-[(4-methoxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-2-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[(4E)-1-benzyl-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl}acetic acid
• Synonyms: [1-Benzyl-4-(4-methoxy-benzylidene)-5-oxo-4,5-dihydro-1H-imidazol-2-ylsulfanyl]-acetic acid

Database IDs

• MDL Number: MFCD04621445
• PubChem SID: 164288228
• PubChem CID: 2393439

CALCULATED PROPERTIES

• Acid pKa: 3.8450763
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6960849
• LogD (pH = 7.4): 0.113657534
• Log P: 3.3547578
• Molar Refractivity: 105.2319 cm^3
• Polarizability: 39.976154 Å^3
• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.83

Product Information

• Purity: 95%