N-(2-methyl-4-nitrophenyl)-2-(4-oxo-2-sulfanyl-4,5-dihydro-1,3-thiazol-5-yl)acetamide

• ChemBase ID: 36612
• Molecular Formular: C12H11N3O4S2
• Molecular Mass: 325.36344
• Monoisotopic Mass: 325.01909785
• SMILES: N1=C(SC(C1=O)CC(=O)Nc1c(cc([N+](=O)[O-])cc1)C)S
• Canonical SMILES: O=C(Nc1ccc(cc1C)[N+](=O)[O-])CC1SC(=NC1=O)S
• InChI: InChI=1S/C12H11N3O4S2/c1-6-4-7(15(18)19)2-3-8(6)13-10(16)5-9-11(17)14-12(20)21-9/h2-4,9H,5H2,1H3,(H,13,16)(H,14,17,20)
• InChIKey: PLZDXLVVOGRLBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methyl-4-nitrophenyl)-2-(4-oxo-2-sulfanyl-4,5-dihydro-1,3-thiazol-5-yl)acetamide
• IUPAC Traditional name: N-(2-methyl-4-nitrophenyl)-2-(4-oxo-2-sulfanyl-5H-1,3-thiazol-5-yl)acetamide
• Synonyms: 2-(2-Mercapto-4-oxo-4,5-dihydro-1,3-thiazol-5-yl)-N-(2-methyl-4-nitrophenyl)acetamide

Database IDs

• MDL Number: MFCD12027887
• PubChem SID: 160999919
• PubChem CID: 25220295

CALCULATED PROPERTIES

• Acid pKa: 5.854574
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.272533
• LogD (pH = 7.4): 1.4061114
• Log P: 2.4179108
• Molar Refractivity: 83.1608 cm^3
• Polarizability: 30.727762 Å^3
• Polar Surface Area: 104.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false