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In the title compound, C31H24N4O2, the di­hydro­quinoxaline units are both essentially planar with the dihedral angle between their mean planes being 64.82 (4)°. The attached phenyl rings differ significantly in their rotational orientations with respect to the di­hydro­quinoxaline planes. In the crystal, one set of C—H⋯O hydrogen bonds form chains along the b-axis direction, which are connected in pairs by a second set of C—H⋯O hydrogen bonds. Two sets of π-stacking inter­actions and C—H⋯π(ring) inter­actions join the double chains into the final three-dimensional structure. [ABSTRACT FROM AUTHOR]

In the title molecule, C21H17N3O2, the five-membered ring is slightly ruffled and dihedral angles between the pendant six-membered rings and the central, fivemembered ring vary between 50.78 (4) and 86.78 (10)°. The exocyclic nitrogen lone pair is involved in conjugated π bonding to the five-membered ring. In the crystal, a layered structure is generated by O--H...N and N--H...O hydrogen bonds plus C--H...π(ring) and weak π-stacking interactions. [ABSTRACT FROM AUTHOR]

In the title compound, C17H12N2O,the quinoxaline moiety shows deviations of 0.0288 (7) to -0.0370 (7) Å from the mean plane (r.m.s. deviation of fitted atoms = 0.0223 Å). In the crystal, corrugated layers two molecules thick are formed by C--H⋯N hydrogen bonds and π-stacking interactions. [ABSTRACT FROM AUTHOR]

In the title compound, C31H24N4O2, the quinoxaline units are distinctly non-planar and twisted end-to-end. In the crystal, C--H…O and C--H…N hydrogen bonds link the molecules into chains extending along the a-axis direction. The chains are linked through π-stacking interactions between inversion-related quinoxaline moieties. [ABSTRACT FROM AUTHOR]

• A serie of thiohydantoin derivatives 2a-2f were synthesized and characterized, The structure of the compound 2b was elucidated by X-ray crystallography. • The geometric parameters of 2b have been calculated by DFT, HOMO-LUMO gap energy was obtained as 5.64 eV. • MEP and HSA reveal potential intermolecular interaction regions which are at the vicinity of oxygen and nitrogen atoms. • Introducing an alkyl group to the thiohydantoin ring enhances antibacterial activity against Rhodococcus sp GK3. • A good ADME profile were predicted for all the compounds 2a-2f. In this research, we explore the synthesis and pharmacological evaluation of novel heterocyclic molecules, drawing inspiration from certain drugs, specifically thiophenytoin. A batch of thiohydantoin derivatives 2a-2f were synthesized and characterized by FT-IR, 1H NMR, 13C NMR and Mass spectrometry. Compound 2b was also characterized by XR-Diffraction. Then, we evaluated the antibacterial activity in vitro against three strains Rhodococcus equi, Rhodococcus sp GK1 and Rhodococcus sp GK3. Compounds 1 and 2a-f showed similar efficacy compared to the commercial antibiotic chloramphenicol in trials against Rhodococcus equi and Rhodococcus sp GK1. Moreover, derivatives of compound 2 , which were alkylated with methyl (2a), propyl (2c), butyl (2d), pentyl (2e), and benzyl (2f) groups, showed significant antibacterial activity against the Rhodococcus sp GK3 strain. Additionally, the molecular structure of 2b was examined through Hirshfeld surface analysis (HSA), density functional theory (DFT) calculations and Molecular Electrostatic Potential (MEP) study. Enabling the identification of electrophilic, nucleophilic centers and predict potential intermolecular interactions. Finally, ADMET studies were conducted to explore the pharmacokinetics of the title compounds as antibacterial drugs. [Display omitted] [ABSTRACT FROM AUTHOR]