ethyl 2-(3-methoxyphenyl)-1,3-thiazole-4-carboxylate

• ChemBase ID: 799317
• Molecular Formular: C13H13NO3S
• Molecular Mass: 263.31222
• Monoisotopic Mass: 263.06161428
• SMILES: s1c(nc(c1)C(=O)OCC)c1cc(ccc1)OC
• Canonical SMILES: CCOC(=O)c1csc(n1)c1cccc(c1)OC
• InChI: InChI=1S/C13H13NO3S/c1-3-17-13(15)11-8-18-12(14-11)9-5-4-6-10(7-9)16-2/h4-8H,3H2,1-2H3
• InChIKey: HOLLTDYJCZTSFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(3-methoxyphenyl)-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-(3-methoxyphenyl)-1,3-thiazole-4-carboxylate
• Synonyms: ethyl 2-(3-methoxyphenyl)thiazole-4-carboxylate; 2-(3-METHOXY-PHENYL)-THIAZOLE-4-CARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 115299-08-6

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.045272
• LogD (pH = 7.4): 3.0452728
• Log P: 3.0452728
• Molar Refractivity: 79.2331 cm^3
• Polarizability: 27.193933 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%; 98%