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

• ChemBase ID: 36613
• Molecular Formular: C12H11N3O4S2
• Molecular Mass: 325.36344
• Monoisotopic Mass: 325.01909785
• SMILES: N1=C(SC(C1=O)CC(=O)Nc1cc([N+](=O)[O-])ccc1C)S
• Canonical SMILES: [O-][N+](=O)c1cc(NC(=O)CC2SC(=NC2=O)S)c(cc1)C
• InChI: InChI=1S/C12H11N3O4S2/c1-6-2-3-7(15(18)19)4-8(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: GNRMZWOMIIDRAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027888
• PubChem SID: 160999920
• PubChem CID: 25220296

CALCULATED PROPERTIES

• Acid pKa: 5.7872305
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2529984
• LogD (pH = 7.4): 1.3898165
• Log P: 2.4179108
• Molar Refractivity: 83.1608 cm^3
• Polarizability: 30.727854 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