2,6-di-tert-butyl-4-[2-(2,6-dichloropyridin-4-yl)-1,3-thiazol-4-yl]phenol

• ChemBase ID: 86367
• Molecular Formular: C22H24Cl2N2OS
• Molecular Mass: 435.40976
• Monoisotopic Mass: 434.09863976
• SMILES: n1c(c2cc(nc(c2)Cl)Cl)scc1c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
• Canonical SMILES: Clc1nc(Cl)cc(c1)c1scc(n1)c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
• InChI: InChI=1S/C22H24Cl2N2OS/c1-21(2,3)14-7-12(8-15(19(14)27)22(4,5)6)16-11-28-20(25-16)13-9-17(23)26-18(24)10-13/h7-11,27H,1-6H3
• InChIKey: LTZBRIHKUYIUQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-di-tert-butyl-4-[2-(2,6-dichloropyridin-4-yl)-1,3-thiazol-4-yl]phenol
• IUPAC Traditional name: 2,6-di-tert-butyl-4-[2-(2,6-dichloropyridin-4-yl)-1,3-thiazol-4-yl]phenol
• Synonyms: 2,6-di(tert-butyl)-4-[2-(2,6-dichloropyridin-4-yl)-1,3-thiazol-4-yl]phenol

Database IDs

• MDL Number: MFCD01765053
• PubChem SID: 162073483
• PubChem CID: 2798618

CALCULATED PROPERTIES

• Acid pKa: 10.728638
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 7.9071617
• LogD (pH = 7.4): 7.907
• Log P: 7.907203
• Molar Refractivity: 130.0202 cm^3
• Polarizability: 47.470123 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false