N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-chloroacetamide

• ChemBase ID: 234313
• Molecular Formular: C8H9ClN2O2S
• Molecular Mass: 232.68726
• Monoisotopic Mass: 232.00732622
• SMILES: c1(nc(c(s1)C(=O)C)C)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1nc(c(s1)C(=O)C)C
• InChI: InChI=1S/C8H9ClN2O2S/c1-4-7(5(2)12)14-8(10-4)11-6(13)3-9/h3H2,1-2H3,(H,10,11,13)
• InChIKey: HBVMMWIEJRQDOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-chloroacetamide
• IUPAC Traditional name: N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-chloroacetamide
• Synonyms: N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-chloroacetamide

Database IDs

• CAS Number: 32519-70-3
• MDL Number: MFCD05267743
• PubChem SID: 164290223
• PubChem CID: 2098040

CALCULATED PROPERTIES

• Acid pKa: 10.5210085
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9127959
• LogD (pH = 7.4): 0.9124877
• Log P: 0.9127999
• Molar Refractivity: 55.1343 cm^3
• Polarizability: 20.521538 Å^3
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.342

Product Information

• Purity: 95%