Synthesis, characterization, spectroscopy, X-ray structure and gaussian hybrid computational investigation of (−)-(S)-1-[2-(benzenesulfonamido)-3-phenylpropanoyl]-4-[(4-methyl)phenyl]thiosemicarbazide

<p>The molecule (−)-(<i>S</i>)-1-[2-(benzenesulfonamido)-3-phenylpropanoyl]-4-[(4-methyl)phenyl] thiosemicarbazide was synthesized and its structure analyzed by X-ray diffraction to understand its geometry, and inter/intra-molecular interactions. Theoretical calculations were carried out using DFT and TD-DFT methods with B3LYP/6-31G(d, p) and B3LYP/6-31G + (d, p) basis sets. Theoretical bond parameters, harmonic vibration frequencies, and chemical shifts are in good agreement with the experimental results. Electronic properties of the molecule derived from frontier orbitals, molecular electrostatic potential, and theoretical UV-Visible spectrum are validated experimentally.</p> <p></p

Synthesis, Characterization, and Biological Evaluation of Some Novel Thiosemicarbazones as Possible Antibacterial and Antioxidant Agents

<div><p> </p><p>The synthesis and characterization of 18 novel thiosemicarbazones have been investigated as part of a research program on development of compounds with antibacterial and antioxidant activities. Among the tested compounds, 2-(4-hydroxybenzylidene)-<i>N</i>-[4-(trifluoromethoxy)phenyl]hydrazine carbothioamide (<b>3g</b>) and 2-(thiophen-2-ylmethylidene)-<i>N</i>-[4-(morpholin-4-yl)phenyl]hydrazine carbothioamide (<b>4b</b>) showed excellent inhibition potency at low concentration (0.5 μg/mL) against Gram-positive pathogens <i>(Enterococcus faecalis</i> and <i>Staphylococcus aureus)</i>. All tested compounds were also found to possess antioxidant activity against 2,2-diphenyl-1-picrylhydrazyl (DPPH) radical and 2,2’-azinobis(3-ethylbenzothiazoline-6-sulfonic acid) (ABTS) radical cation.</p><p> [Supplementary materials are available for this article. Go to the publisher's online edition of <i>Phosphorus, Sulfur, and Silicon and the Related Elements</i> for the following free supplemental files: Additional text, tables, and figures.]</p></div