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

• ChemBase ID: 36564
• Molecular Formular: C11H10N2O2S2
• Molecular Mass: 266.3393
• Monoisotopic Mass: 266.01836957
• SMILES: N1=C(SC(C1=O)CC(=O)Nc1ccccc1)S
• Canonical SMILES: O=C(Nc1ccccc1)CC1SC(=NC1=O)S
• InChI: InChI=1S/C11H10N2O2S2/c14-9(12-7-4-2-1-3-5-7)6-8-10(15)13-11(16)17-8/h1-5,8H,6H2,(H,12,14)(H,13,15,16)
• InChIKey: KWQDIOAYBCFGEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027839
• PubChem SID: 160999871
• PubChem CID: 25220247

CALCULATED PROPERTIES

• Acid pKa: 5.9875703
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8521992
• LogD (pH = 7.4): 0.99038035
• Log P: 1.9645052
• Molar Refractivity: 70.7949 cm^3
• Polarizability: 27.006418 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