(5E)-5-(4-hydroxy-3,5-dimethoxybenzylidene)-2-mercapto-1,3-thiazol-4(5H)-one
Names and Identifiers of 99988-74-6
CAS Number |
99988-74-6 |
|---|---|
MDL Number |
MFCD04969038 |
IUPAC Name |
(5E)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one |
InChI |
InChI=1S/C12H11NO4S2/c1-16-7-3-6(4-8(17-2)10(7)14)5-9-11(15)13-12(18)19-9/h3-5,14H,1-2H3,(H,13,15,18)/b9-5+ |
InChIKey |
PCIQZJDFKLRXIO-WEVVVXLNSA-N |
Canonical SMILES |
COC1=CC(=CC(=C1O)OC)C=C2C(=O)NC(=S)S2 |
Isomeric SMILES |
COC1=CC(=CC(=C1O)OC)/C=C/2\C(=O)NC(=S)S2 |
UNSPSC Code |
12352100 |
Physical and chemical properties of 99988-74-6
Boiling Point |
468.8ºC at 760 mmHg |
|---|---|
Density |
1.52g/cm3 |
Exact Mass |
297.01300 |
Flash Point |
237.3ºC |
Index of Refraction |
1.705 |
LogP |
1.74510 |
Molecular Formula |
C12H11NO4S2 |
Molecular Weight |
297.35000 |
PSA |
132.22000 |
Safety Information of 99988-74-6
Applications of 99988-74-6
The unique structure of (5E)-5-(4-hydroxy-3,5-dimethoxybenzylidene)-2-mercapto-1,3-thiazol-4(5H)-one positions it as a valuable building block for synthesizing more complex organic compounds. Its potential applications span various fields including:
- Medicinal Chemistry: As a precursor for developing pharmaceuticals with specific therapeutic effects.
- Agricultural Chemistry: Investigating its efficacy as a pesticide or herbicide due to its biological activity.
Research continues into its potential roles in treating diseases or as part of novel therapeutic agents.
Interaction Studies of 99988-74-6
Interaction studies involving (5E)-5-(4-hydroxy-3,5-dimethoxybenzylidene)-2-mercapto-1,3-thiazol-4(5H)-one focus on understanding how this compound interacts with biological targets at the molecular level. These studies often utilize techniques such as:
- Molecular Docking: To predict binding affinities with target proteins.
- Enzyme Inhibition Assays: To evaluate its effectiveness in inhibiting specific enzymatic activities.
Such studies are crucial for elucidating the mechanisms underlying its biological activity and potential therapeutic applications.
Biological Activity of 99988-74-6
Thiazole derivatives, including (5E)-5-(4-hydroxy-3,5-dimethoxybenzylidene)-2-mercapto-1,3-thiazol-4(5H)-one, exhibit a range of biological activities. The specific biological effects of this compound are likely mediated through interactions with various molecular targets such as enzymes or receptors. The hydroxy and methoxy groups enhance binding affinity to active sites, while the thiazole ring participates in essential chemical interactions. Additionally, the mercapto group may play a role in redox reactions, contributing to its biological efficacy.
