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

• ChemBase ID: 83045
• Molecular Formular: C19H15Cl2N3O2S
• Molecular Mass: 420.3123
• Monoisotopic Mass: 419.0262031
• SMILES: N1(c2ccc(cc2)OC)/C(=N/N=C/C=C(/c2ccc(cc2)Cl)\Cl)/SCC1=O
• Canonical SMILES: COc1ccc(cc1)N1/C(=N/N=C/C=C(/c2ccc(cc2)Cl)\Cl)/SCC1=O
• InChI: InChI=1S/C19H15Cl2N3O2S/c1-26-16-8-6-15(7-9-16)24-18(25)12-27-19(24)23-22-11-10-17(21)13-2-4-14(20)5-3-13/h2-11H,12H2,1H3
• InChIKey: CPQBHZMKLOKYLX-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-(4-methoxyphenyl)-1,3-thiazolidin-4-one
• IUPAC Traditional name: 2-{2-[3-chloro-3-(4-chlorophenyl)prop-2-en-1-ylidene]hydrazin-1-ylidene}-3-(4-methoxyphenyl)-1,3-thiazolidin-4-one
• Synonyms: 2-{2-[3-chloro-3-(4-chlorophenyl)prop-2-enylidene]hydrazono}-3-(4-methoxyphenyl)-1,3-thiazolan-4-one

Database IDs

• MDL Number: MFCD00206801
• PubChem SID: 162070164
• PubChem CID: 9582256

CALCULATED PROPERTIES

• Acid pKa: 10.775851
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.2505364
• LogD (pH = 7.4): 4.250356
• Log P: 4.250539
• Molar Refractivity: 110.8468 cm^3
• Polarizability: 42.059135 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true