Developing new fungicides is always crucial to protecting crops. A series of 4-(3,4-dichloroisothiazol-5-yl)-7-(2-((5-(5-pyrimidin-4-yl)amino)ethoxy)-8-methyl) coumarin derivatives were designed and synthesized by Williamson ether condensation and substitution reactions. Structure determinations were clarified by H NMR, C NMR, and HRMS, and compound crystallized by the fusion method for further structural confirmation. The in vitro bioassay results showed that the target compounds displayed good fungicidal activity against , , , , , and . Among them, compounds and showed higher inhibitory activity against , with EC values of 11.3 and 13.7 μg/mL, respectively, and they were more active than the positive control diflumetorim with an EC value of 19.8 μg/mL. Molecular docking suggested that compound and diflumetorim may have similar interactions with complex I NADH oxidoreductase. Density functional theory calculation and pesticide-likeness analysis studies gave a rational explanation of their fungicidal activity. These results indicated that compounds and deserved further optimization according to the principle of pesticide-likeness.
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| http://dx.doi.org/10.1021/acsomega.3c05734 | DOI Listing |
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