2-{2-[3-chloro-3-(4-chlorophenyl)prop-2-en-1-ylidene]hydrazin-1-ylidene}-3-(3-chlorophenyl)-1,3-thiazolidin-4-one

• ChemBase ID: 83044
• Molecular Formular: C18H12Cl3N3OS
• Molecular Mass: 424.73138
• Monoisotopic Mass: 422.97666606
• SMILES: N1(c2cc(ccc2)Cl)/C(=N/N=C/C=C(/c2ccc(cc2)Cl)\Cl)/SCC1=O
• Canonical SMILES: Clc1ccc(cc1)/C(=C/C=N/N=C/1\SCC(=O)N1c1cccc(c1)Cl)/Cl
• InChI: InChI=1S/C18H12Cl3N3OS/c19-13-6-4-12(5-7-13)16(21)8-9-22-23-18-24(17(25)11-26-18)15-3-1-2-14(20)10-15/h1-10H,11H2
• InChIKey: CHQQDAGMPXMMRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[3-chloro-3-(4-chlorophenyl)prop-2-en-1-ylidene]hydrazin-1-ylidene}-3-(3-chlorophenyl)-1,3-thiazolidin-4-one
• IUPAC Traditional name: 2-{2-[3-chloro-3-(4-chlorophenyl)prop-2-en-1-ylidene]hydrazin-1-ylidene}-3-(3-chlorophenyl)-1,3-thiazolidin-4-one
• Synonyms: 3-chloro-3-(4-chlorophenyl)acrylaldehyde N-[3-(3-chlorophenyl)-4-oxo-1,3-thiazolan-2-ylidene]hydrazone

Database IDs

• MDL Number: MFCD00112172
• PubChem SID: 162070163
• PubChem CID: 44118950

CALCULATED PROPERTIES

• Acid pKa: 10.773786
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.0122523
• LogD (pH = 7.4): 5.012071
• Log P: 5.0122547
• Molar Refractivity: 109.1884 cm^3
• Polarizability: 41.427605 Å^3
• Polar Surface Area: 45.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false