ethyl 5-acetyl-2-methyl-1,3-thiazole-4-carboxylate

• ChemBase ID: 54106
• Molecular Formular: C9H11NO3S
• Molecular Mass: 213.25354
• Monoisotopic Mass: 213.04596422
• SMILES: c1(C(=O)OCC)c(sc(n1)C)C(=O)C
• Canonical SMILES: CCOC(=O)c1nc(sc1C(=O)C)C
• InChI: InChI=1S/C9H11NO3S/c1-4-13-9(12)7-8(5(2)11)14-6(3)10-7/h4H2,1-3H3
• InChIKey: ZKQVERUSRNPGSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-acetyl-2-methyl-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-acetyl-2-methyl-1,3-thiazole-4-carboxylate
• Synonyms: Ethyl 5-acetyl-2-methylthiazole-4-carboxylate

Database IDs

• MDL Number: MFCD00173821
• PubChem SID: 162058869
• PubChem CID: 50998908

CALCULATED PROPERTIES

• Acid pKa: 13.7323265
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9913251
• LogD (pH = 7.4): 0.9913253
• Log P: 0.9913255
• Molar Refractivity: 52.2959 cm^3
• Polarizability: 20.010075 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%