ethyl 2-formyl-1,3-thiazole-4-carboxylate

• ChemBase ID: 806161
• Molecular Formular: C7H7NO3S
• Molecular Mass: 185.20038
• Monoisotopic Mass: 185.01466409
• SMILES: s1c(nc(c1)C(=O)OCC)C=O
• Canonical SMILES: CCOC(=O)c1csc(n1)C=O
• InChI: InChI=1S/C7H7NO3S/c1-2-11-7(10)5-4-12-6(3-9)8-5/h3-4H,2H2,1H3
• InChIKey: YKOVJIFWXRQGNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-formyl-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-formyl-1,3-thiazole-4-carboxylate
• Synonyms: ETHYL-2-FORMYLTHIAZOLE-4-CARBOXYLATE

Database IDs

• CAS Number: 73956-17-9

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5569139
• LogD (pH = 7.4): 1.5569139
• Log P: 1.5569139
• Molar Refractivity: 43.7163 cm^3
• Polarizability: 16.455286 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%