(4E)-4-(naphthalen-1-ylmethylidene)-1-phenyl-2-sulfanyl-4,5-dihydro-1H-imidazol-5-one

• ChemBase ID: 36757
• Molecular Formular: C20H14N2OS
• Molecular Mass: 330.40296
• Monoisotopic Mass: 330.08268408
• SMILES: N1(C(=N/C(=C/c2c3c(ccc2)cccc3)/C1=O)S)c1ccccc1
• Canonical SMILES: SC1=N/C(=C/c2cccc3c2cccc3)/C(=O)N1c1ccccc1
• InChI: InChI=1S/C20H14N2OS/c23-19-18(21-20(24)22(19)16-10-2-1-3-11-16)13-15-9-6-8-14-7-4-5-12-17(14)15/h1-13H,(H,21,24)/b18-13+
• InChIKey: VKSZFKLTQVWHBZ-QGOAFFKASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-4-(naphthalen-1-ylmethylidene)-1-phenyl-2-sulfanyl-4,5-dihydro-1H-imidazol-5-one
• IUPAC Traditional name: (5E)-5-(naphthalen-1-ylmethylidene)-3-phenyl-2-sulfanylimidazol-4-one
• Synonyms: (5E)-2-Mercapto-5-(1-naphthylmethylene)-3-phenyl-3,5-dihydro-4H-imidazol-4-one

Database IDs

• MDL Number: MFCD12028011
• PubChem SID: 161000064
• PubChem CID: 25220406

CALCULATED PROPERTIES

• Acid pKa: 6.282945
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.8205876
• LogD (pH = 7.4): 4.020974
• Log P: 4.8817325
• Molar Refractivity: 99.5007 cm^3
• Polarizability: 38.976543 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false