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

• ChemBase ID: 36614
• Molecular Formular: C13H14N2O3S2
• Molecular Mass: 310.39186
• Monoisotopic Mass: 310.04458432
• SMILES: N1=C(SC(C1=O)CC(=O)Nc1c(OCC)cccc1)S
• Canonical SMILES: CCOc1ccccc1NC(=O)CC1SC(=NC1=O)S
• InChI: InChI=1S/C13H14N2O3S2/c1-2-18-9-6-4-3-5-8(9)14-11(16)7-10-12(17)15-13(19)20-10/h3-6,10H,2,7H2,1H3,(H,14,16)(H,15,17,19)
• InChIKey: YSPBUDUXJZAIFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027889
• PubChem SID: 160999921
• PubChem CID: 25220297

CALCULATED PROPERTIES

• Acid pKa: 5.8554516
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0185056
• LogD (pH = 7.4): 1.1520176
• Log P: 2.163642
• Molar Refractivity: 82.0067 cm^3
• Polarizability: 31.380045 Å^3
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false