(4E)-4-[(4-hydroxy-2-methoxyphenyl)methylidene]-1-phenyl-2-sulfanyl-4,5-dihydro-1H-imidazol-5-one

• ChemBase ID: 36771
• Molecular Formular: C17H14N2O3S
• Molecular Mass: 326.36966
• Monoisotopic Mass: 326.07251332
• SMILES: N1(C(=N/C(=C/c2c(cc(cc2)O)OC)/C1=O)S)c1ccccc1
• Canonical SMILES: COc1cc(O)ccc1/C=C\1/N=C(N(C1=O)c1ccccc1)S
• InChI: InChI=1S/C17H14N2O3S/c1-22-15-10-13(20)8-7-11(15)9-14-16(21)19(17(23)18-14)12-5-3-2-4-6-12/h2-10,20H,1H3,(H,18,23)/b14-9+
• InChIKey: XUKVITYTVUGAHF-NTEUORMPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-4-[(4-hydroxy-2-methoxyphenyl)methylidene]-1-phenyl-2-sulfanyl-4,5-dihydro-1H-imidazol-5-one
• IUPAC Traditional name: (5E)-5-[(4-hydroxy-2-methoxyphenyl)methylidene]-3-phenyl-2-sulfanylimidazol-4-one
• Synonyms: (5E)-5-(4-Hydroxy-2-methoxybenzylidene)-2-mercapto-3-phenyl-3,5-dihydro-4H-imidazol-4-one

Database IDs

• MDL Number: MFCD12028024
• PubChem SID: 161000078
• PubChem CID: 25220409

CALCULATED PROPERTIES

• Acid pKa: 6.0460215
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.3310862
• LogD (pH = 7.4): 2.4721503
• Log P: 3.431019
• Molar Refractivity: 91.4946 cm^3
• Polarizability: 34.52205 Å^3
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false