structure of (5E)-5-(4-hydroxy-3,5-dimethoxybenzylidene)-2-mercapto-1,3-thiazol-4(5H)-one

(5E)-5-(4-hydroxy-3,5-dimethoxybenzylidene)-2-mercapto-1,3-thiazol-4(5H)-one

CAS No.: 99988-74-6
M. Wt: 297.35000
M. Fa: C12H11NO4S2
InChI Key: PCIQZJDFKLRXIO-WEVVVXLNSA-N

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

Pictograms

Signal Word

Warning

Safety Data Sheet

Supports customized editing of SDS information and downloading in PDF documents.

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.

Retrosynthesis analysis of 99988-74-6

  • Route#1

    Cas:141-84-4
    Cas:134-96-3
    Cas:99988-74-6