Crystal structure, Hirshfeld surface analysis and inter­action energy and DFT studies of 1-(1,3-benzo­thia­zol-2-yl)-3-(2-hy­droxy­eth­yl)imidazolidin-2-one

In the title mol­ecule, C(12)H(13)N(3)O(2)S, the benzo­thia­zine moiety is slightly non-planar, with the imidazolidine portion twisted only a few degrees out of the mean plane of the former. In the crystal, a layer structure parallel to the bc plane is formed by a combination of O—H(Hydethy)⋯N(Thz) hydrogen bonds and weak C—H(Imdz)⋯O(Imdz) and C—H(Bnz)⋯O(Imdz) (Hydethy = hy­droxy­ethyl, Thz = thia­zole, Imdz = imidazolidine and Bnz = benzene) inter­actions, together with C—H(Imdz)⋯π(ring) and head-to-tail slipped π-stacking [centroid-to-centroid distances = 3.6507 (7) and 3.6866 (7) Å] inter­actions between thia­zole rings. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯H (47.0%), H⋯O/O⋯H (16.9%), H⋯C/C⋯H (8.0%) and H⋯S/S⋯H (7.6%) inter­actions. Hydrogen bonding and van der Waals inter­actions are the dominant inter­actions in the crystal packing. Computational chemistry indicates that in the crystal, C—H⋯N and C—H⋯O hydrogen-bond energies are 68.5 (for O—H(Hydethy)⋯N(Thz)), 60.1 (for C—H(Bnz)⋯O(Imdz)) and 41.8 kJ mol(−1) (for C—H(Imdz)⋯O(Imdz)). Density functional theory (DFT) optimized structures at the B3LYP/6–311 G(d,p) level are compared with the experimentally determined mol­ecular structure in the solid state.