ethyl 2-[4-(propan-2-yl)phenyl]-1,3-thiazole-5-carboxylate

• ChemBase ID: 807494
• Molecular Formular: C15H17NO2S
• Molecular Mass: 275.36598
• Monoisotopic Mass: 275.09799979
• SMILES: s1c(ncc1C(=O)OCC)c1ccc(cc1)C(C)C
• Canonical SMILES: CCOC(=O)c1cnc(s1)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C15H17NO2S/c1-4-18-15(17)13-9-16-14(19-13)12-7-5-11(6-8-12)10(2)3/h5-10H,4H2,1-3H3
• InChIKey: YFDIEONBCCEQEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[4-(propan-2-yl)phenyl]-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: ethyl 2-(4-isopropylphenyl)-1,3-thiazole-5-carboxylate
• Synonyms: 2-(4-ISOPROPYL-PHENYL)-THIAZOLE-5-CARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 886369-39-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.394538
• LogD (pH = 7.4): 4.394542
• Log P: 4.394542
• Molar Refractivity: 87.1168 cm^3
• Polarizability: 30.10926 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%