methyl 2-acetamido-1,3-thiazole-5-carboxylate

• ChemBase ID: 65155
• Molecular Formular: C7H8N2O3S
• Molecular Mass: 200.21502
• Monoisotopic Mass: 200.02556313
• SMILES: s1c(cnc1NC(=O)C)C(=O)OC
• Canonical SMILES: COC(=O)c1cnc(s1)NC(=O)C
• InChI: InChI=1S/C7H8N2O3S/c1-4(10)9-7-8-3-5(13-7)6(11)12-2/h3H,1-2H3,(H,8,9,10)
• InChIKey: BDOCUFPLXVCJIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-acetamido-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: methyl 2-acetamido-1,3-thiazole-5-carboxylate
• Synonyms: 2-Acetylamino-5-thiazolecarboxylic acid methyl ester; Methyl 2-(acetylamino)-1,3-thiazole-5-carboxylate; 2-Acetamido-5-(methoxycarbonyl)-1,3-thiazole; Methyl 2-acetamido-1,3-thiazole-5-carboxylate 97%

Database IDs

• CAS Number: 1174534-36-1
• MDL Number: MFCD17015003
• PubChem SID: 162030894
• PubChem CID: 49875402

CALCULATED PROPERTIES

• Acid pKa: 10.655217
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.68991244
• LogD (pH = 7.4): 0.6896861
• Log P: 0.68991536
• Molar Refractivity: 47.4121 cm^3
• Polarizability: 17.6274 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 97%