In this study, new imidazole-2,3-dihydrothiazole derivatives were synthesized. It has been noticed that there are few studies on the direction in which the thiazole ring is closed using a thiourea residue. For this purpose, two-dimensional NMR analyses (HMBC, HSQC, and NOESY) were performed for the obtained compounds. The antifungal activities of the compounds were evaluated in vitro using an EUCAST protocol. Compound 2d showed activity against the C. parapsilosis strain with MIC50 = 0.98 mg mL(-1), making it the most potent derivative in the series. In addition, compound 2d inhibited ergosterol biosynthesis by 87.953%. Molecular docking and molecular dynamics simulations performed using compounds 2d and 2e are in harmony with activity studies.