4-[5-[[3-(4-Methoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
Basic information
- CAS
955899-71-5- Standard SMILES
COc1ccc(-c2nn(-c3ccccc3)cc2C=C2SC(=S)N(CCCC(=O)O)C2=O)c(C)c1- InChIKey
WLSDOYLEBMRCGH-UHFFFAOYSA-N- Molecular formula
- C25H23N3O4S2
- Average molar mass
- 493.6 g/mol
Names & identifiers
- Preferred name
- 4-[5-[[3-(4-Methoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
- IUPAC
- 4-[5-[[3-(4-methoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
- English name
- 4-[(5Z)-5-{[3-(4-methoxy-2-methylphenyl)-1-phenyl-1H-pyrazol-4-yl]methylidene}-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]butanoic acid
- Molecular formula
- C25H23N3O4S2
- Molecular weight
- 493.6
Names & synonyms
3-Thiazolidinebutanoic acid, 5-[[3-(4-methoxy-2-methylphenyl)-1-phenyl-1H-pyrazol-4-yl]methylene]-4-oxo-2-thioxo-4-[(5Z)-5-{[3-(4-methoxy-2-methylphenyl)-1-phenyl-1H-pyrazol-4-yl]methylidene}-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]butanoic acid
Database identifiers
- CAS
955899-71-5
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 142 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 8
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 801
Physicochemical properties
- Boiling point
- 705.6 · 705.6±70.0 °C(Predicted)
- Density
- 1.34 · 1.34±0.1 g/cm3(Predicted)
- pka
- 4.56 · 4.56±0.10(Predicted)
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Compound notes
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