A new Schiff base, methyl (E)-3-(3,4,5-trimethoxybenzylidene)dithiocarbazte (MTD), was successfully synthesized from a condensation reaction of methyldithiocarbazate with 3,4,5-trimethoxybenzaldehyde. The structure of MTD was confirmed by single-crystal X-ray, NMR, FTIR, TGA, UV-Vis and mass spectroscopy techniques. The Hirshfeld surface analysis of the MTD crystal structure showed dominant H⋅⋅⋅H contacts in the molecular system. Bond lengths and bond angles of the theoretical MTD structure optimized by density functional theory (DFT) using B3LYP label with 6-31G+(d,p) basis set showed excellent agreement with those of the crystal structure. The IR spectra calculated from ground-state vibrational frequency analysis and the UV-Vis spectra from time-dependent density functional theory correlate well with their respective experimental spectra. The results of frontier molecular orbitals (FMO), density of states and global descriptors such as chemical hardness, chemical potential, electrophilic index and chemical softness derived from FMOs with MTD optimized structure revealed that MTD is soft, polarizable, reactive and prone to intramolecular charge transfer. Close observation of frontier molecular orbital map indicated the N, S, O heteroatoms, phenyl ring and p‑methoxy group in negative potential regions while the rest of the molecule was in positive regions. Natural bond orbital analyses concluded that MTD is 98.085% Lewis structure. The molecular docking score result of MTD and Streptococcus pneumoniae protein (PDB code: 3OBH), which is very close to that of standard drugs (trimethoprim and sulfamethoxazole), suggests a potential drug candidature of MTD. The absorption, distribution, metabolism, excretion and toxicity (ADMET) study predicted the good drug-like character of MTD.

通过甲基二硫代氨基甲酸酯与 3,4,5-三甲氧基苯甲醛的缩合反应，成功合成了一种新的席夫碱甲基 ( E )-3-(3,4,5-三甲氧基亚苄基)二硫代氨基甲酸酯 ( MTD )。MTD的结构通过单晶X-ray、NMR、FTIR、TGA、UV-Vis和质谱技术进行了确证。MTD晶体结构的 Hirshfeld 表面分析显示分子系统中主要的 H⋅⋅⋅H 接触。理论MTD的键长和键角使用具有 6-31G+(d,p) 基组的 B3LYP 标签通过密度泛函理论 (DFT) 优化的结构与晶体结构的结构非常吻合。从基态振动频率分析计算的 IR 光谱和从时间相关的密度泛函理论计算的 UV-Vis 光谱与其各自的实验光谱密切相关。来自具有MTD优化结构的FMO 的前沿分子轨道 (FMO)、态密度和全局描述符（例如化学硬度、化学势、亲电指数和化学软度）的结果表明，MTD柔软、可极化、具有反应性且易于分子内电荷转移。仔细观察前沿分子轨道图表明，N、S、O 杂原子、苯环和对甲氧基位于负电位区域，而分子的其余部分位于正电位区域。自然键轨道分析得出结论，MTD是 98.085% 的路易斯结构。MTD和肺炎链球菌蛋白（PDB 代码：3OBH）的分子对接评分结果与标准药物（甲氧苄氨嘧啶和磺胺甲恶唑）非常接近，表明MTD是潜在的候选药物。吸收、分布、代谢、排泄和毒性（ADMET）研究预测了MTD良好的类药特性。