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

• ChemBase ID: 36739
• Molecular Formular: C16H11N3O3S
• Molecular Mass: 325.34184
• Monoisotopic Mass: 325.05211223
• SMILES: N1(C(=N/C(=C/c2c([N+](=O)[O-])cccc2)/C1=O)S)c1ccccc1
• Canonical SMILES: SC1=N/C(=C/c2ccccc2[N+](=O)[O-])/C(=O)N1c1ccccc1
• InChI: InChI=1S/C16H11N3O3S/c20-15-13(10-11-6-4-5-9-14(11)19(21)22)17-16(23)18(15)12-7-2-1-3-8-12/h1-10H,(H,17,23)/b13-10+
• InChIKey: RMQHWICCDUVBFF-JLHYYAGUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027997
• PubChem SID: 161000046
• PubChem CID: 19545934

CALCULATED PROPERTIES

• Acid pKa: 5.899562
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6988516
• LogD (pH = 7.4): 2.8338354
• Log P: 3.8322399
• Molar Refractivity: 90.3752 cm^3
• Polarizability: 33.270348 Å^3
• Polar Surface Area: 78.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false