(4E)-1-phenyl-2-sulfanyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-4,5-dihydro-1H-imidazol-5-one

• ChemBase ID: 36767
• Molecular Formular: C19H18N2O4S
• Molecular Mass: 370.42222
• Monoisotopic Mass: 370.09872807
• SMILES: N1(C(=N/C(=C/c2cc(c(c(c2)OC)OC)OC)/C1=O)S)c1ccccc1
• Canonical SMILES: COc1cc(/C=C\2/N=C(N(C2=O)c2ccccc2)S)cc(c1OC)OC
• InChI: InChI=1S/C19H18N2O4S/c1-23-15-10-12(11-16(24-2)17(15)25-3)9-14-18(22)21(19(26)20-14)13-7-5-4-6-8-13/h4-11H,1-3H3,(H,20,26)/b14-9+
• InChIKey: IKBCLWVXQXCPCB-NTEUORMPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-1-phenyl-2-sulfanyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-4,5-dihydro-1H-imidazol-5-one
• IUPAC Traditional name: (5E)-3-phenyl-2-sulfanyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one
• Synonyms: (5E)-2-Mercapto-3-phenyl-5-(3,4,5-trimethoxy-benzylidene)-3,5-dihydro-4H-imidazol-4-one

Database IDs

• MDL Number: MFCD12028020
• PubChem SID: 161000074
• PubChem CID: 19545924

CALCULATED PROPERTIES

• Acid pKa: 5.9767427
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3045099
• LogD (pH = 7.4): 2.4432938
• Log P: 3.419242
• Molar Refractivity: 102.4401 cm^3
• Polarizability: 38.960827 Å^3
• Polar Surface Area: 60.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false