4-(4-chloro-3-nitrophenyl)-2-(4-fluorophenyl)-1,3-thiazole

• ChemBase ID: 96565
• Molecular Formular: C15H8ClFN2O2S
• Molecular Mass: 334.7526232
• Monoisotopic Mass: 333.99790441
• SMILES: n1c(c2ccc(cc2)F)scc1c1cc(c(cc1)Cl)[N+](=O)[O-]
• Canonical SMILES: Fc1ccc(cc1)c1scc(n1)c1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C15H8ClFN2O2S/c16-12-6-3-10(7-14(12)19(20)21)13-8-22-15(18-13)9-1-4-11(17)5-2-9/h1-8H
• InChIKey: MOSPAUAGDXXJRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chloro-3-nitrophenyl)-2-(4-fluorophenyl)-1,3-thiazole
• IUPAC Traditional name: 4-(4-chloro-3-nitrophenyl)-2-(4-fluorophenyl)-1,3-thiazole
• Synonyms: 4-(4-chloro-3-nitrophenyl)-2-(4-fluorophenyl)-1,3-thiazole

Database IDs

• MDL Number: MFCD01313297
• PubChem SID: 162083214
• PubChem CID: 2781725

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.376561
• LogD (pH = 7.4): 5.3766146
• Log P: 5.3766155
• Molar Refractivity: 93.4781 cm^3
• Polarizability: 32.769173 Å^3
• Polar Surface Area: 58.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false