ethyl 2,4-dioxo-4-(thiophen-2-yl)-3-{2-[2-(trifluoromethyl)phenyl]hydrazin-1-ylidene}butanoate

• ChemBase ID: 96682
• Molecular Formular: C17H13F3N2O4S
• Molecular Mass: 398.3563296
• Monoisotopic Mass: 398.05481257
• SMILES: N(=C(\C(=O)C(=O)OCC)/C(=O)c1cccs1)/Nc1ccccc1C(F)(F)F
• Canonical SMILES: CCOC(=O)C(=O)/C(=N/Nc1ccccc1C(F)(F)F)/C(=O)c1cccs1
• InChI: InChI=1S/C17H13F3N2O4S/c1-2-26-16(25)15(24)13(14(23)12-8-5-9-27-12)22-21-11-7-4-3-6-10(11)17(18,19)20/h3-9,21H,2H2,1H3
• InChIKey: MWQXPTFNZGVZCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,4-dioxo-4-(thiophen-2-yl)-3-{2-[2-(trifluoromethyl)phenyl]hydrazin-1-ylidene}butanoate
• IUPAC Traditional name: ethyl 2,4-dioxo-4-(thiophen-2-yl)-3-{2-[2-(trifluoromethyl)phenyl]hydrazin-1-ylidene}butanoate
• Synonyms: ethyl 2,4-dioxo-4-(2-thienyl)-3-{2-[2-(trifluoromethyl)phenyl]hydrazono}butanoate

Database IDs

• MDL Number: MFCD00203391
• PubChem SID: 162083331
• PubChem CID: 5911946

CALCULATED PROPERTIES

• Acid pKa: 8.065448
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.7093983
• LogD (pH = 7.4): 5.6273036
• Log P: 5.7105565
• Molar Refractivity: 93.0667 cm^3
• Polarizability: 33.73705 Å^3
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false