ethyl 2-[2-(4-tert-butylphenyl)-1,3-thiazol-4-yl]acetate

• ChemBase ID: 86353
• Molecular Formular: C17H21NO2S
• Molecular Mass: 303.41914
• Monoisotopic Mass: 303.12929992
• SMILES: n1c(c2ccc(cc2)C(C)(C)C)scc1CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cc1csc(n1)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C17H21NO2S/c1-5-20-15(19)10-14-11-21-16(18-14)12-6-8-13(9-7-12)17(2,3)4/h6-9,11H,5,10H2,1-4H3
• InChIKey: ZEWYLZBYOBLIOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[2-(4-tert-butylphenyl)-1,3-thiazol-4-yl]acetate
• IUPAC Traditional name: ethyl 2-[2-(4-tert-butylphenyl)-1,3-thiazol-4-yl]acetate
• Synonyms: ethyl 2-{2-[4-(tert-butyl)phenyl]-1,3-thiazol-4-yl}acetate

Database IDs

• CAS Number: 680215-69-4
• MDL Number: MFCD01764990
• PubChem SID: 162073469
• PubChem CID: 2798586

CALCULATED PROPERTIES

• Acid pKa: 19.51159
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.728016
• LogD (pH = 7.4): 4.7281637
• Log P: 4.7281656
• Molar Refractivity: 95.4872 cm^3
• Polarizability: 33.79028 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 90%