ethyl 3-[2-(4-chlorophenyl)hydrazin-1-ylidene]-2,4-dioxo-4-(thiophen-2-yl)butanoate

• ChemBase ID: 86633
• Molecular Formular: C16H13ClN2O4S
• Molecular Mass: 364.80342
• Monoisotopic Mass: 364.02845559
• SMILES: N(=C(\C(=O)C(=O)OCC)/C(=O)c1cccs1)/Nc1ccc(cc1)Cl
• Canonical SMILES: CCOC(=O)C(=O)/C(=N/Nc1ccc(cc1)Cl)/C(=O)c1cccs1
• InChI: InChI=1S/C16H13ClN2O4S/c1-2-23-16(22)15(21)13(14(20)12-4-3-9-24-12)19-18-11-7-5-10(17)6-8-11/h3-9,18H,2H2,1H3
• InChIKey: KLZCEKPYHYVLFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00203392
• PubChem SID: 162073749
• PubChem CID: 44119089

CALCULATED PROPERTIES

• Acid pKa: 9.511369
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.4367113
• LogD (pH = 7.4): 5.433466
• Log P: 5.436753
• Molar Refractivity: 91.8978 cm^3
• Polarizability: 34.374947 Å^3
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false