(4E)-4-(1H-indol-3-ylmethylidene)-1-phenyl-2-sulfanyl-4,5-dihydro-1H-imidazol-5-one

• ChemBase ID: 36772
• Molecular Formular: C18H13N3OS
• Molecular Mass: 319.38032
• Monoisotopic Mass: 319.07793305
• SMILES: N1(C(=N/C(=C/c2c[nH]c3c2cccc3)/C1=O)S)c1ccccc1
• Canonical SMILES: SC1=N/C(=C/c2c[nH]c3c2cccc3)/C(=O)N1c1ccccc1
• InChI: InChI=1S/C18H13N3OS/c22-17-16(10-12-11-19-15-9-5-4-8-14(12)15)20-18(23)21(17)13-6-2-1-3-7-13/h1-11,19H,(H,20,23)/b16-10+
• InChIKey: LPUMASDYXGPFNI-MHWRWJLKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-4-(1H-indol-3-ylmethylidene)-1-phenyl-2-sulfanyl-4,5-dihydro-1H-imidazol-5-one
• IUPAC Traditional name: (5E)-5-(1H-indol-3-ylmethylidene)-3-phenyl-2-sulfanylimidazol-4-one
• Synonyms: (5E)-5-(1H-Indol-3-ylmethylene)-2-mercapto-3-phenyl-3,5-dihydro-4H-imidazol-4-one

Database IDs

• MDL Number: MFCD12028025
• PubChem SID: 161000079
• PubChem CID: 25220410

CALCULATED PROPERTIES

• Acid pKa: 6.2616024
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.9270444
• LogD (pH = 7.4): 3.120881
• Log P: 3.9910178
• Molar Refractivity: 94.137 cm^3
• Polarizability: 36.637745 Å^3
• Polar Surface Area: 48.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false