3-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one

• ChemBase ID: 179794
• Molecular Formular: C14H13N3O2S2
• Molecular Mass: 319.40192
• Monoisotopic Mass: 319.04491867
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)N1C(=S)SCC1=O
• Canonical SMILES: O=C1CSC(=S)N1c1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C14H13N3O2S2/c1-9-12(16-11(18)8-21-14(16)20)13(19)17(15(9)2)10-6-4-3-5-7-10/h3-7H,8H2,1-2H3
• InChIKey: BLJJTOLCAHEXMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
• IUPAC Traditional name: 3-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one

Database IDs

• PubChem SID: 164235704
• PubChem CID: 1274193

CALCULATED PROPERTIES

• Acid pKa: 18.014704
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7962068
• LogD (pH = 7.4): 1.7962068
• Log P: 1.7962068
• Molar Refractivity: 88.5501 cm^3
• Polarizability: 33.441742 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Application(s): Antiinflammatory

REFERENCES

• Lesyk R B, Vladzimirska O V, Gorishny V Y, Nektegayev I O, Sokolsky V P
• Synthesis of rhodanine derivatives based upon 4-aminoantipyrine and study of their antiinflammatory activity.
• Pharm.Zh.(Kiev), 1996, No. 5-6, 90-98, 1997