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

• ChemBase ID: 36778
• Molecular Formular: C15H12N2OS2
• Molecular Mass: 300.39858
• Monoisotopic Mass: 300.03910501
• SMILES: N1(C(=N/C(=C/c2c(ccs2)C)/C1=O)S)c1ccccc1
• Canonical SMILES: SC1=N/C(=C/c2sccc2C)/C(=O)N1c1ccccc1
• InChI: InChI=1S/C15H12N2OS2/c1-10-7-8-20-13(10)9-12-14(18)17(15(19)16-12)11-5-3-2-4-6-11/h2-9H,1H3,(H,16,19)/b12-9+
• InChIKey: KSKNANMBXPZWTL-FMIVXFBMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12028031
• PubChem SID: 161000085
• PubChem CID: 5957891

CALCULATED PROPERTIES

• Acid pKa: 6.170667
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2411494
• LogD (pH = 7.4): 3.4106882
• Log P: 4.3185587
• Molar Refractivity: 84.9816 cm^3
• Polarizability: 31.810717 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