Synthesis, crystal and molecular structure, DFT and antifungal activity studies of (E)-2-(3-methoxy-4-((6-(trifluoromethyl)pyrimidin-4-yl)oxy)styryl)-5-((2-(trifluoromethyl)benzyl)thio)-1,3,4-oxadiazole

•The title compound was synthesized and calculated for its optimized structures by DFT.•The structure optimized by a DFT method was compared with the X-ray structure.•Vibrational frequencies and Hirshfeld surface of the title compound were analyzed.•The title compound has potential the antifungal activity. Ferulic acid derivatives containing the 1,3,4-oxadiazole thioether and trifluoromethyl pyrimidine have displayed a wide array of pharmacological properties of interest to both medicinal and agricultural chemistry. This study focused on the synthesis of a new compound, (E)-2-(3‑methoxy-4-((6-(trifluoromethyl)pyrimidin-4-yl)oxy)styryl)-5-((2-(trifluoromethyl)benzyl)thio)-1,3,4-oxadiazole, with a ferulic acid skeleton, was synthesized via acetylation, condensation, cyclization, etherification, and thioetherification reactions. The title compound underwent comprehensive characterization using a variety of analytical techniques to gain a thorough insight into its molecular structure and properties. The structural arrangement of the compound was validated through X-ray diffraction and density functional theory calculations, while further analysis uncovered important physical and chemical attributes like molecular electrostatic potential and vibrational absorption bands. Moreover, the antifungal efficacy of the synthesized compounds was assessed, indicating their possible application in agriculture. This research lays the groundwork for the creation of novel compounds with antifungal properties.