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

• ChemBase ID: 36775
• Molecular Formular: C16H10N4OS2
• Molecular Mass: 338.4068
• Monoisotopic Mass: 338.02960296
• SMILES: N1(C(=N/C(=C/c2c3nsnc3ccc2)/C1=O)S)c1ccccc1
• Canonical SMILES: SC1=N/C(=C/c2cccc3c2nsn3)/C(=O)N1c1ccccc1
• InChI: InChI=1S/C16H10N4OS2/c21-15-13(9-10-5-4-8-12-14(10)19-23-18-12)17-16(22)20(15)11-6-2-1-3-7-11/h1-9H,(H,17,22)/b13-9+
• InChIKey: ICZUGKWFFTWSOP-UKTHLTGXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12028028
• PubChem SID: 161000082
• PubChem CID: 25220412

CALCULATED PROPERTIES

• Acid pKa: 5.9087014
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.904829
• LogD (pH = 7.4): 3.0400066
• Log P: 4.035885
• Molar Refractivity: 93.5329 cm^3
• Polarizability: 35.863083 Å^3
• Polar Surface Area: 58.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false