ethyl 2-(2H-1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxylate

• ChemBase ID: 810788
• Molecular Formular: C13H11NO4S
• Molecular Mass: 277.29574
• Monoisotopic Mass: 277.04087884
• SMILES: s1c(nc(c1)C(=O)OCC)c1cc2c(OCO2)cc1
• Canonical SMILES: CCOC(=O)c1csc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C13H11NO4S/c1-2-16-13(15)9-6-19-12(14-9)8-3-4-10-11(5-8)18-7-17-10/h3-6H,2,7H2,1H3
• InChIKey: WRDIRGFGEKHRIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2H-1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-(2H-1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxylate
• Synonyms: 2-BENZO[1,3]DIOXOL-5-YL-THIAZOLE-4-CARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 248249-53-8

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8261766
• LogD (pH = 7.4): 2.8261776
• Log P: 2.8261776
• Molar Refractivity: 78.5368 cm^3
• Polarizability: 27.180597 Å^3
• Polar Surface Area: 57.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%