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

• ChemBase ID: 36602
• Molecular Formular: C13H14N2O4S2
• Molecular Mass: 326.39126
• Monoisotopic Mass: 326.03949894
• SMILES: N1=C(SC(C1=O)CC(=O)Nc1cc(cc(c1)OC)OC)S
• Canonical SMILES: COc1cc(NC(=O)CC2SC(=NC2=O)S)cc(c1)OC
• InChI: InChI=1S/C13H14N2O4S2/c1-18-8-3-7(4-9(5-8)19-2)14-11(16)6-10-12(17)15-13(20)21-10/h3-5,10H,6H2,1-2H3,(H,14,16)(H,15,17,20)
• InChIKey: YTRVGYKDNCTZGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027877
• PubChem SID: 160999909
• PubChem CID: 25220285

CALCULATED PROPERTIES

• Acid pKa: 5.7471046
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4716723
• LogD (pH = 7.4): 0.61220175
• Log P: 1.6491627
• Molar Refractivity: 83.7213 cm^3
• Polarizability: 32.090015 Å^3
• Polar Surface Area: 76.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false