4-(4-tert-butyl-1,3-thiazol-2-yl)-2-chloro-6-(4-chlorophenoxy)pyridine

• ChemBase ID: 86699
• Molecular Formular: C18H16Cl2N2OS
• Molecular Mass: 379.30344
• Monoisotopic Mass: 378.0360395
• SMILES: n1c(c2cc(nc(c2)Oc2ccc(cc2)Cl)Cl)scc1C(C)(C)C
• Canonical SMILES: Clc1ccc(cc1)Oc1nc(Cl)cc(c1)c1scc(n1)C(C)(C)C
• InChI: InChI=1S/C18H16Cl2N2OS/c1-18(2,3)14-10-24-17(21-14)11-8-15(20)22-16(9-11)23-13-6-4-12(19)5-7-13/h4-10H,1-3H3
• InChIKey: IYQDSYQYWWYWBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-tert-butyl-1,3-thiazol-2-yl)-2-chloro-6-(4-chlorophenoxy)pyridine
• IUPAC Traditional name: 4-(4-tert-butyl-1,3-thiazol-2-yl)-2-chloro-6-(4-chlorophenoxy)pyridine
• Synonyms: 4-(tert-butyl)-2-[2-chloro-6-(4-chlorophenoxy)-4-pyridyl]-1,3-thiazole

Database IDs

• MDL Number: MFCD00221353
• PubChem SID: 162073815
• PubChem CID: 2799932

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.8928795
• LogD (pH = 7.4): 6.893052
• Log P: 6.8930545
• Molar Refractivity: 109.7302 cm^3
• Polarizability: 38.902008 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false