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

• ChemBase ID: 36776
• Molecular Formular: C15H12N2O2S
• Molecular Mass: 284.33298
• Monoisotopic Mass: 284.06194863
• SMILES: N1(C(=N/C(=C/c2oc(cc2)C)/C1=O)S)c1ccccc1
• Canonical SMILES: Cc1ccc(o1)/C=C\1/N=C(N(C1=O)c1ccccc1)S
• InChI: InChI=1S/C15H12N2O2S/c1-10-7-8-12(19-10)9-13-14(18)17(15(20)16-13)11-5-3-2-4-6-11/h2-9H,1H3,(H,16,20)/b13-9+
• InChIKey: PFRJPCCUGRBBPF-UKTHLTGXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-4-[(5-methylfuran-2-yl)methylidene]-1-phenyl-2-sulfanyl-4,5-dihydro-1H-imidazol-5-one
• IUPAC Traditional name: (5E)-5-[(5-methylfuran-2-yl)methylidene]-3-phenyl-2-sulfanylimidazol-4-one
• Synonyms: (5E)-2-Mercapto-5-[(5-methyl-2-furyl)methylene]-3-phenyl-3,5-dihydro-4H-imidazol-4-one

Database IDs

• MDL Number: MFCD12028029
• PubChem SID: 161000083
• PubChem CID: 6117197

CALCULATED PROPERTIES

• Acid pKa: 6.0036144
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0432885
• LogD (pH = 7.4): 2.1845424
• Log P: 3.1520636
• Molar Refractivity: 80.5911 cm^3
• Polarizability: 30.032488 Å^3
• Polar Surface Area: 45.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false