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

• ChemBase ID: 36597
• Molecular Formular: C13H13ClN2O4S2
• Molecular Mass: 360.83632
• Monoisotopic Mass: 360.00052659
• SMILES: N1=C(SC(C1=O)CC(=O)Nc1cc(c(cc1OC)OC)Cl)S
• Canonical SMILES: COc1cc(OC)c(cc1NC(=O)CC1SC(=NC1=O)S)Cl
• InChI: InChI=1S/C13H13ClN2O4S2/c1-19-8-4-9(20-2)7(3-6(8)14)15-11(17)5-10-12(18)16-13(21)22-10/h3-4,10H,5H2,1-2H3,(H,15,17)(H,16,18,21)
• InChIKey: BBVHMYWTGVOKAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027872
• PubChem SID: 160999904
• PubChem CID: 25220280

CALCULATED PROPERTIES

• Acid pKa: 5.6026177
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0244486
• LogD (pH = 7.4): 1.1889285
• Log P: 2.2532072
• Molar Refractivity: 88.5261 cm^3
• Polarizability: 34.03567 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