Molecular modeling and docking studies of new antioxidant pyrazole-thiazole hybrids was written by Alia Abdulaziz Alfi;Alharbi, Arwa;Qurban, Jihan;Abualnaja, Matokah M.;Abumelha, Hana M.;Saad, Fawaz A.;El-Metwaly, Nashwa M.. And the article was included in Journal of Molecular Structure in 2022.Reference of 638-07-3 The following contents are mentioned in the article:
The phenoxyacetamide moiety was used as a link bridge in the synthesis of a series of novel pyrazole-integrated thiazole derivs I, II [Ar = 4-ClC6H4] and III [R1 = Me, CH2CO2Et, 4-ClC6H4; R2 = H, C(O)Me]. The condensation of the precursor 2-(4-formylphenoxy)-N-(3-methyl-1H-pyrazol-5-yl)acetamide with thiosemicarbazide resulted in the formation of the corresponding thiosemicarbazone, which reacted with several α-halogenated carbonyl reagents, to afford the targeted pyrazole-thiazole derivs I, II and III. The geometrically optimized structures, in addition to the HOMO-LUMO configuration and energies of the investigated compounds I, II and III, were obtained from DFT calculations Also, the synthesized pyrazolyl-thiazole compounds I, II and III were tested to appraise their antioxidant activity. The theor. studies through mol. docking were carried out to imitate their antioxidant reactivity for the produced pyrazole-thiazole derivatives This study involved multiple reactions and reactants, such as Ethyl 4-chloro-3-oxobutanoate (cas: 638-07-3Reference of 638-07-3).
Ethyl 4-chloro-3-oxobutanoate (cas: 638-07-3) belongs to organic chlorides. Organochlorines are organic compounds having multiple chlorine atoms. They were the first synthetic pesticides that were used in agriculture. They are resistant to most microbial and chemical degradations. Alkyl chlorides are versatile building blocks in organic chemistry. While alkyl bromides and iodides are more reactive, alkyl chlorides tend to be less expensive and more readily available.Reference of 638-07-3
Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics