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

• ChemBase ID: 36766
• Molecular Formular: C19H18N2O4S
• Molecular Mass: 370.42222
• Monoisotopic Mass: 370.09872807
• SMILES: N1(C(=N/C(=C/c2c(cc(c(c2)OC)OC)OC)/C1=O)S)c1ccccc1
• Canonical SMILES: COc1cc(OC)c(cc1/C=C\1/N=C(N(C1=O)c1ccccc1)S)OC
• InChI: InChI=1S/C19H18N2O4S/c1-23-15-11-17(25-3)16(24-2)10-12(15)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: HQSHPTQHXLXAOF-NTEUORMPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12028019
• PubChem SID: 161000073
• PubChem CID: 6268535

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3039107
• LogD (pH = 7.4): 2.4424841
• Log P: 3.419242
• Molar Refractivity: 102.4401 cm^3
• Polarizability: 38.95996 Å^3
• Polar Surface Area: 60.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 5.974106

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false