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

• ChemBase ID: 36585
• Molecular Formular: C13H14N2O2S2
• Molecular Mass: 294.39246
• Monoisotopic Mass: 294.0496697
• SMILES: N1=C(SC(C1=O)CC(=O)Nc1cc(c(cc1)C)C)S
• Canonical SMILES: O=C(CC1SC(=NC1=O)S)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C13H14N2O2S2/c1-7-3-4-9(5-8(7)2)14-11(16)6-10-12(17)15-13(18)19-10/h3-5,10H,6H2,1-2H3,(H,14,16)(H,15,17,18)
• InChIKey: QLOAVEASPGMSMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dimethylphenyl)-2-(4-oxo-2-sulfanyl-4,5-dihydro-1,3-thiazol-5-yl)acetamide
• IUPAC Traditional name: N-(3,4-dimethylphenyl)-2-(4-oxo-2-sulfanyl-5H-1,3-thiazol-5-yl)acetamide
• Synonyms: N-(3,4-Dimethylphenyl)-2-(2-mercapto-4-oxo-4,5-dihydro-1,3-thiazol-5-yl)acetamide

Database IDs

• MDL Number: MFCD12027860
• PubChem SID: 160999892
• PubChem CID: 25220268

CALCULATED PROPERTIES

• Acid pKa: 5.968083
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8746314
• LogD (pH = 7.4): 2.0112176
• Log P: 2.991348
• Molar Refractivity: 80.8773 cm^3
• Polarizability: 30.527596 Å^3
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false