4-tert-butyl-2-(4-tert-butylphenyl)-1,3-thiazole

• ChemBase ID: 86352
• Molecular Formular: C17H23NS
• Molecular Mass: 273.43622
• Monoisotopic Mass: 273.15512074
• SMILES: n1c(c2ccc(cc2)C(C)(C)C)scc1C(C)(C)C
• Canonical SMILES: CC(c1ccc(cc1)c1scc(n1)C(C)(C)C)(C)C
• InChI: InChI=1S/C17H23NS/c1-16(2,3)13-9-7-12(8-10-13)15-18-14(11-19-15)17(4,5)6/h7-11H,1-6H3
• InChIKey: KWFRDEBPCNGJEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl-2-(4-tert-butylphenyl)-1,3-thiazole
• IUPAC Traditional name: 4-tert-butyl-2-(4-tert-butylphenyl)-1,3-thiazole
• Synonyms: 4-(tert-butyl)-2-[4-(tert-butyl)phenyl]-1,3-thiazole

Database IDs

• MDL Number: MFCD01764984
• PubChem SID: 162073468
• PubChem CID: 2798584

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.1325116
• LogD (pH = 7.4): 6.1327686
• Log P: 6.1327715
• Molar Refractivity: 93.3278 cm^3
• Polarizability: 32.98664 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false