Crystal and molecular structure of (2Z,5Z)-3-(2-methoxyphenyl)-2-[(2-methoxyphenyl)imino]-5-(4-nitrobenzylidene)thiazolidin-4-one

Abstract

In the title mol­ecule, both meth­oxy­phenyl groups are nearly perpendicular to the thia­zole ring and are nearly perpendicular to each other. In the crystal, a series of C—H⋯N, C—H⋯O and C—H⋯S hydrogen bonds, augmented by several C—H⋯π(ring) inter­actions, produce a three-dimensional architecture of mol­ecules stacked along the b-axis direction.

Molecular and crystal structure, Hirshfeld analysis and DFT investigation of 5-(furan-2-ylmethylidene)thiazolo[3,4-a]benzimidazole-2-thione

“…In similar reported structures containing thiazole ring systems, the crystal packing is mainly based on short contacts and weak interactions (Djafri et al, 2017). In the crystal packing of the title compound, weak C3-H3 aromatic Á Á ÁN2 i hydrogen bonds (Table 1) connect the molecules into dimers (Fig.…”

Experimental spectral characterization, Hirshfeld surface analysis, DFT/TD-DFT calculations and docking studies of (2Z,5Z)-5-(4-nitrobenzylidene)-3-N(2-methoxyphenyl)-2-N’(2-methoxyphenylimino) thiazolidin-4-one

“…The geometrical parameters, namely bond lengths, bond angles, and dihedral angles for C 24 H 19 N 3 O 5 S molecule computed by DFT/B3LYP functional with 6-31G(d, p) basis set are listed together with the X-ray diffraction data [ 15 ]. The calculated and experimental geometrical parameters of the title compound were found to be close, which indicate that our calculations are good.…”

“…In a recent work, we have determined the structure of the (2Z,5Z)-5-(4-nitrobenzylidene)-3-N(2-methoxyphenyl)-2-N'(2methoxyphenylimino) thiazolidin-4-one molecule both experimentally using spectroscopic FT-IR, ( 1 H, 13 C) NMR, X-ray single crystal diffraction (XRD) and technically usingB3LYP/6-31G(d, p) [15]. The structure and composition of our molecule are shown in Figure 1.…”