ethyl 4-(pyridin-2-yl)-1,3-thiazole-2-carboxylate

• ChemBase ID: 807538
• Molecular Formular: C11H10N2O2S
• Molecular Mass: 234.2743
• Monoisotopic Mass: 234.04629857
• SMILES: s1c(nc(c1)c1ncccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1scc(n1)c1ccccn1
• InChI: InChI=1S/C11H10N2O2S/c1-2-15-11(14)10-13-9(7-16-10)8-5-3-4-6-12-8/h3-7H,2H2,1H3
• InChIKey: HJKNFCWWDRKVGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(pyridin-2-yl)-1,3-thiazole-2-carboxylate
• IUPAC Traditional name: ethyl 4-(pyridin-2-yl)-1,3-thiazole-2-carboxylate
• Synonyms: 4-PYRIDIN-2-YL-THIAZOLE-2-CARBOXYLIC ACID ETHYL ESTER

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.371104
• LogD (pH = 7.4): 2.3711216
• Log P: 2.371122
• Molar Refractivity: 59.7528 cm^3
• Polarizability: 24.459696 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%