4-[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole

• ChemBase ID: 96075
• Molecular Formular: C19H10Cl2FN3O3S
• Molecular Mass: 450.2704032
• Monoisotopic Mass: 448.98039578
• SMILES: n1c(c2c(onc2c2c(cccc2Cl)F)C)scc1c1ccc(c(c1)[N+](=O)[O-])Cl
• Canonical SMILES: Cc1onc(c1c1scc(n1)c1ccc(c(c1)[N+](=O)[O-])Cl)c1c(F)cccc1Cl
• InChI: InChI=1S/C19H10Cl2FN3O3S/c1-9-16(18(24-28-9)17-12(21)3-2-4-13(17)22)19-23-14(8-29-19)10-5-6-11(20)15(7-10)25(26)27/h2-8H,1H3
• InChIKey: CYFILRAAOAOJTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole
• IUPAC Traditional name: 4-[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole
• Synonyms: 3-(2-chloro-6-fluorophenyl)-4-[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]-5-methylisoxazole

Database IDs

• MDL Number: MFCD00113659
• PubChem SID: 162082724
• PubChem CID: 2780929

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.5778313
• LogD (pH = 7.4): 6.577842
• Log P: 6.577842
• Molar Refractivity: 119.6388 cm^3
• Polarizability: 43.41783 Å^3
• Polar Surface Area: 84.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false