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

• ChemBase ID: 86354
• Molecular Formular: C18H23NO2S
• Molecular Mass: 317.44572
• Monoisotopic Mass: 317.14494998
• SMILES: n1c(c2ccc(cc2)C(C)(C)C)scc1CC(=O)OC(C)C
• Canonical SMILES: CC(OC(=O)Cc1csc(n1)c1ccc(cc1)C(C)(C)C)C
• InChI: InChI=1S/C18H23NO2S/c1-12(2)21-16(20)10-15-11-22-17(19-15)13-6-8-14(9-7-13)18(3,4)5/h6-9,11-12H,10H2,1-5H3
• InChIKey: UHRFVKQGDCWNCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01764991
• PubChem SID: 162073470
• PubChem CID: 2798587

CALCULATED PROPERTIES

• Acid pKa: 19.511387
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.144591
• LogD (pH = 7.4): 5.1447387
• Log P: 5.1447406
• Molar Refractivity: 99.906 cm^3
• Polarizability: 35.633007 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false