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

• ChemBase ID: 36774
• Molecular Formular: C14H11N3OS
• Molecular Mass: 269.32164
• Monoisotopic Mass: 269.06228299
• SMILES: N1(C(=N/C(=C/c2[nH]ccc2)/C1=O)S)c1ccccc1
• Canonical SMILES: SC1=N/C(=C/c2ccc[nH]2)/C(=O)N1c1ccccc1
• InChI: InChI=1S/C14H11N3OS/c18-13-12(9-10-5-4-8-15-10)16-14(19)17(13)11-6-2-1-3-7-11/h1-9,15H,(H,16,19)/b12-9+
• InChIKey: GTJWZBCRFJELJZ-FMIVXFBMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12028027
• PubChem SID: 161000081
• PubChem CID: 17280577

CALCULATED PROPERTIES

• Acid pKa: 6.205497
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8201537
• LogD (pH = 7.4): 1.9982914
• Log P: 2.892141
• Molar Refractivity: 77.6868 cm^3
• Polarizability: 29.106014 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