1,5-dimethyl-4-[(4Z)-4-[(3-methylthiophen-2-yl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase ID: 231116
• Molecular Formular: C20H18N4O2S2
• Molecular Mass: 410.51252
• Monoisotopic Mass: 410.08711784
• SMILES: N1(c2c(=O)n(n(c2C)C)c2ccccc2)C(=S)N/C(=C\c2c(ccs2)C)/C1=O
• Canonical SMILES: S=C1N/C(=C\c2sccc2C)/C(=O)N1c1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C20H18N4O2S2/c1-12-9-10-28-16(12)11-15-18(25)23(20(27)21-15)17-13(2)22(3)24(19(17)26)14-7-5-4-6-8-14/h4-11H,1-3H3,(H,21,27)/b15-11-
• InChIKey: ATGBAJNQFDEKIK-PTNGSMBKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethyl-4-[(4Z)-4-[(3-methylthiophen-2-yl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: 1,5-dimethyl-4-[(4Z)-4-[(3-methylthiophen-2-yl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-phenylpyrazol-3-one
• Synonyms: 1,5-Dimethyl-4-[4-(3-methyl-thiophen-2-ylmethylene)-5-oxo-2-thioxo-imidazolidin-1-yl]-2-phenyl-1,2-dihydro-pyrazol-3-one

Database IDs

• MDL Number: MFCD03956569
• PubChem SID: 164287026
• PubChem CID: 2389327

CALCULATED PROPERTIES

• Acid pKa: 11.067611
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1777754
• LogD (pH = 7.4): 3.1776843
• Log P: 3.1777766
• Molar Refractivity: 116.6691 cm^3
• Polarizability: 43.161407 Å^3
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.337

Product Information

• Purity: 95%