2,3‐Dihydro‐1,3‐benzothiazol‐2‐iminium hydrogen oxydiacetate: a combined structural and theoretical study

In the title compound, C₇H₇N₂S⁺·C₄H₅O₅^?, the ions are connected by N—H...O hydrogen bonds. The hydrogen oxydiacetate residues are linked together by O—H...O hydrogen bonds disordered about centres of inversion into hydrogen‐bonded ribbon layers crosslinked by weak C—H...O and stacking interactions. The cation exists mainly in the 2,3‐dihydro‐1,3‐benzothiazol‐2‐iminium form, with a small participation of the 2‐aminobenzothiazolium form, based on the structural data and quantum mechanical calculations. This study provides structural insights relevant to the biochemical activity of benzothiazole molecules.