The current coronavirus outbreak has highlighted the significance of continuing to develop novel antiviral agents. The SARS‐CoV‐2 main protease (Mpro), essential for virus replication, has been recognized as a potential target for developing novel COVID‐19 therapeutics. Herein, we report synthesizing a series of pyrazolothiazole conjugates and in silico molecular docking screening of their interactions with the COVID‐19 protease 6LU7 protein. The new hybrids were obtained by condensing substituted pyrazole‐4‐carbaldehyde with N‐phenyl‐hydrazinecarbothioamide and subsequent refluxing with selected α‐haloketones in a basic medium. The structures of the novel pyrazolothiazoles were fully verified by FTIR, 1H NMR, 13C NMR, and elemental analyses. Molecular docking and free energy analyses using the MM/GBSA approach revealed that 5 a–c and 7 a–c formed stable interactions within the protease 6LU7 pocket, thus, could be potential inhibitors of SARS‐CoV‐2.