N-(2,6-dimethylphenyl)-2-(4-oxo-2-sulfanyl-4,5-dihydro-1,3-thiazol-5-yl)acetamide

• ChemBase ID: 36603
• Molecular Formular: C13H14N2O2S2
• Molecular Mass: 294.39246
• Monoisotopic Mass: 294.0496697
• SMILES: N1=C(SC(C1=O)CC(=O)Nc1c(cccc1C)C)S
• Canonical SMILES: O=C(Nc1c(C)cccc1C)CC1SC(=NC1=O)S
• InChI: InChI=1S/C13H14N2O2S2/c1-7-4-3-5-8(2)11(7)14-10(16)6-9-12(17)15-13(18)19-9/h3-5,9H,6H2,1-2H3,(H,14,16)(H,15,17,18)
• InChIKey: PTUFKQHVRUMTOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,6-dimethylphenyl)-2-(4-oxo-2-sulfanyl-4,5-dihydro-1,3-thiazol-5-yl)acetamide
• IUPAC Traditional name: N-(2,6-dimethylphenyl)-2-(4-oxo-2-sulfanyl-5H-1,3-thiazol-5-yl)acetamide
• Synonyms: N-(2,6-Dimethylphenyl)-2-(2-mercapto-4-oxo-4,5-dihydro-1,3-thiazol-5-yl)acetamide

Database IDs

• MDL Number: MFCD12027878
• PubChem SID: 160999910
• PubChem CID: 25220286

CALCULATED PROPERTIES

• Acid pKa: 6.08489
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8989942
• LogD (pH = 7.4): 2.0496035
• Log P: 2.991348
• Molar Refractivity: 80.8773 cm^3
• Polarizability: 30.529135 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