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

• ChemBase ID: 36605
• Molecular Formular: C12H12N2O3S2
• Molecular Mass: 296.36528
• Monoisotopic Mass: 296.02893425
• SMILES: N1=C(SC(C1=O)CC(=O)Nc1cc(OC)ccc1)S
• Canonical SMILES: COc1cccc(c1)NC(=O)CC1SC(=NC1=O)S
• InChI: InChI=1S/C12H12N2O3S2/c1-17-8-4-2-3-7(5-8)13-10(15)6-9-11(16)14-12(18)19-9/h2-5,9H,6H2,1H3,(H,13,15)(H,14,16,18)
• InChIKey: LWDDVZXMHZYMRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027880
• PubChem SID: 160999912
• PubChem CID: 25220288

CALCULATED PROPERTIES

• Acid pKa: 5.857339
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6622168
• LogD (pH = 7.4): 0.7957538
• Log P: 1.8068339
• Molar Refractivity: 77.2581 cm^3
• Polarizability: 29.54564 Å^3
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false