(4E)-4-[(2-methyl-1H-indol-3-yl)methylidene]-1-phenyl-2-sulfanyl-4,5-dihydro-1H-imidazol-5-one

• ChemBase ID: 36784
• Molecular Formular: C19H15N3OS
• Molecular Mass: 333.4069
• Monoisotopic Mass: 333.09358312
• SMILES: N1(C(=N/C(=C/c2c([nH]c3c2cccc3)C)/C1=O)S)c1ccccc1
• Canonical SMILES: SC1=N/C(=C/c2c(C)[nH]c3c2cccc3)/C(=O)N1c1ccccc1
• InChI: InChI=1S/C19H15N3OS/c1-12-15(14-9-5-6-10-16(14)20-12)11-17-18(23)22(19(24)21-17)13-7-3-2-4-8-13/h2-11,20H,1H3,(H,21,24)/b17-11+
• InChIKey: VUAXVZSTLQMWHH-GZTJUZNOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12028037
• PubChem SID: 161000091
• PubChem CID: 25220418

CALCULATED PROPERTIES

• Acid pKa: 6.284692
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.1296606
• LogD (pH = 7.4): 3.330597
• Log P: 4.190579
• Molar Refractivity: 99.2867 cm^3
• Polarizability: 38.401875 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