ethyl 5-methyl-4-[(1,3-thiazol-2-yl)carbamoyl]-1,2-oxazole-3-carboxylate

• ChemBase ID: 41003
• Molecular Formular: C11H11N3O4S
• Molecular Mass: 281.28774
• Monoisotopic Mass: 281.04702685
• SMILES: c1(c(noc1C)C(=O)OCC)C(=O)Nc1nccs1
• Canonical SMILES: CCOC(=O)c1noc(c1C(=O)Nc1nccs1)C
• InChI: InChI=1S/C11H11N3O4S/c1-3-17-10(16)8-7(6(2)18-14-8)9(15)13-11-12-4-5-19-11/h4-5H,3H2,1-2H3,(H,12,13,15)
• InChIKey: BJNZVQSPJXVVKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-methyl-4-[(1,3-thiazol-2-yl)carbamoyl]-1,2-oxazole-3-carboxylate
• IUPAC Traditional name: ethyl 5-methyl-4-[(1,3-thiazol-2-yl)carbamoyl]-1,2-oxazole-3-carboxylate
• Synonyms: ethyl 5-methyl-4-[(1,3-thiazol-2-ylamino)carbonyl]-3-isoxazolecarboxylate; Ethyl 5-methyl-4-[(1,3-thiazol-2-ylamino)carbonyl] -3-isoxazolecarboxylate

Database IDs

• MDL Number: MFCD00664753
• PubChem SID: 162045766
• PubChem CID: 2763749

CALCULATED PROPERTIES

• Acid pKa: 7.6210594
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5153036
• LogD (pH = 7.4): 1.3268147
• Log P: 1.5184153
• Molar Refractivity: 69.2668 cm^3
• Polarizability: 24.994183 Å^3
• Polar Surface Area: 94.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156 °C; 154-156°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%