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

• ChemBase ID: 815942
• Molecular Formular: C11H10N2O2S
• Molecular Mass: 234.2743
• Monoisotopic Mass: 234.04629857
• SMILES: s1c(nc(c1)C(=O)OCC)c1ccncc1
• Canonical SMILES: CCOC(=O)c1csc(n1)c1ccncc1
• InChI: InChI=1S/C11H10N2O2S/c1-2-15-11(14)9-7-16-10(13-9)8-3-5-12-6-4-8/h3-7H,2H2,1H3
• InChIKey: YHHRVJSNZLHEPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 21278-85-3

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9825276
• LogD (pH = 7.4): 1.985237
• Log P: 1.9852717
• Molar Refractivity: 70.613 cm^3
• Polarizability: 23.785683 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%