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

• ChemBase ID: 64823
• Molecular Formular: C8H10N2O3S
• Molecular Mass: 214.2416
• Monoisotopic Mass: 214.04121319
• SMILES: s1c(cnc1NC(=O)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc(s1)NC(=O)C
• InChI: InChI=1S/C8H10N2O3S/c1-3-13-7(12)6-4-9-8(14-6)10-5(2)11/h4H,3H2,1-2H3,(H,9,10,11)
• InChIKey: SBDHKMXKGFVKBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-acetamido-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: ethyl 2-acetamido-1,3-thiazole-5-carboxylate
• Synonyms: 2-Acetylaminothiazole-5-carboxylic acid ethyl ester; Ethyl 2-(acetylamino)-1,3-thiazole-5-carboxylate; 2-Acetamido-5-(ethoxycarbonyl)-1,3-thiazole; Ethyl 2-acetamido-1,3-thiazole-5-carboxylate

Database IDs

• CAS Number: 106840-37-3
• MDL Number: MFCD09909304
• PubChem SID: 162030562
• PubChem CID: 44118320

CALCULATED PROPERTIES

• Acid pKa: 10.654931
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0467204
• LogD (pH = 7.4): 1.0464939
• Log P: 1.0467234
• Molar Refractivity: 52.1607 cm^3
• Polarizability: 19.439276 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 98%