5-Phenyl-1,3,4-oxadiazole-2(3H)-thione

Abstract

Key indicatorsSingle-crystal X-ray study T = 298 K Mean (C-C) = 0.002 Å R factor = 0.040 wR factor = 0.106 Data-to-parameter ratio = 26.3For details of how these key indicators were automatically derived from the article, see

Experimental and theoretical investigation of 5-para-nitro-benzylidene-thiazolidine-2-thione-4-one molecule

“…Despite the rather large calculated relative energies of the thiol and enol forms relative to the thione tautomer, as already reported in other studies [47,48,59,69,46], contributions from thiolic tautomers can not be excluded in liquid-phase [49][50][51][52][53][54]. Based on the above mentioned works and also on our results obtained on two other substituted benzylidene-thiazolidine derivatives [22] we assume the simultaneous presence of the thione and thiol tautomers of 5pN-BTT in DMSO solution.…”

“…The thione-thiol tautomeric equilibrium has a significant importance in biochemistry and it has attracted both, experimental and theoretical interest, different tautomers in solid and liquid phase being commonly reported [19,[46][47][48][49][50][51][52][53][54][55][56][57]. For this compound, the presence of thiol tautomers in both syn and anti conformers can be supposed because the barrier to rotation amounts to 0.96 kcal/mol at B3LYP/6-31G(d) level of theory, in gas-phase.…”

Nickel(II) complexes of 5-phenyl and 5-furan-1,3,4-oxadiazole-2-thiones containing ethylenediamine: synthesis, spectral and X-ray characterization

“…Yield: 86%. Mp 213°C [18]. 1 Hpot (0.358 g, 2 mmol) and Ni(OAc) 2 Á4H 2 O (0.250 g, 1 mmol) were dissolved separately in methanol (20 mL), then the solutions were mixed together and stirred for 5-10 min.…”

Manganese(II) complexes of 5-(4-pyridyl), 5-phenyl and 5-(4-methoxy-phenyl)-1,3,4-oxadiazole-2-thione containing 2, 2′-bipyridyl/ethylenediamine: synthesis, spectral, and X-ray characterization

“…1 H and 13 C NMR spectra were recorded in d 6 -DMSO on a JEOL AL 300 FT NMR spectrometer using TMS as internal reference. 13 The 5-phenyl-1,3,4-oxadiazole-2-thione (Hpot) was synthesized by the method described earlier [21].…”