Study on the inhibition of mild steel corrosion by 1,3-bis-(morpholin-4-yl-phenyl-methyl)-thiourea in hydrochloric acid medium

First principles and DFT supported investigations on vibrational spectra and electronic structure of 2-((phenylamino)methyl)isoindoline-1,3-dione--an antioxidant active Mannich base.

The crystal structure of 3-(morpholin-4-ylmethyl)-1,3-benzothiazole-2-thione, C12H14N2OS2, crystallizes in the monoclinic space group (P21/c). This benzothiazole derivative is a mannich base. Methylene group bridges the molecules of 2-mercapto benzothiazole and morpholine with an angle at the methylene bridge being 110.31(12)° [N–C–N]. The dihedral angle between the benzothiazole and morpholine planes is 70.37(5)°. The morpholine ring adopts a chair conformation. The molecular structure is stabilized by the weak C–H···S hydrogen bond in addition to the C–H···π and π···π interactions. Present study reports the conformation and hydrogen bonding interactions. Spectral analysis complement the structure analyzed. The compound 3-(morpholin-4-ylmethyl)-1,3-benzothiazole-2-thione is a Mannich base. The crystal structure gives a picture of a methylene group bridging the molecules of 2-mercapto benzothiazole and morpholine.

Structural and Spectral Analysis of a Mannich Base: 3-(Morpholin-4-ylmethyl)-1,3-Benzothiazole-2-Thione

Abstract A new series of seven 2-((pyridinylamino)methyl)isoindoline-1,3-dione derivatives were synthesized under mild condition and characterized by spectroscopy analysis. The crystal structures of these derivatives were further determined using single crystal X-ray diffraction technique. All derivatives adopt a V-shape conformation. The dihedral angle between phthalimide and pyridine rings increases as the torsion angle C1–N1–C9–N2 between phthalimide ring and methylene group increases. The torsion angles and molecular conformations are comparable to those related structures from the Cambridge Structural Database (CSD). Furthermore, the intermolecular interactions of all studied crystal structures were quantified and analyzed using Hirshfeld surface (HS) analysis. The quantitative data on the percentage contributions of overall interactions in all compounds are calculated by the two-dimensional (2D) fingerprint plots from the HS analysis. These compounds were evaluated for their antioxidant and antityrosinase properties. Noteworthy, 2-(((6-methoxypyridin-3-yl)amino)methyl)isoindoline-1,3-dione (compound g) exhibited higher tyrosinase inhibitory activity (EC50=753 μg/mL) than the positive control ‘arbutin’ (EC50=403 μg/mL). The inhibitory effect of compound g was further confirmed by computational molecular docking studies and the result revealed the 6-methoxypyridin-3-yl substituent has a better binding affinity toward tyrosinase.

Tyrosinase inhibition potency of phthalimide derivatives: crystal structure, Hirshfeld surface analysis and molecular docking studies

Objectives: The Mannich bases of Cinnamaldehyde derivatives were synthesized from o-toluidine,urea and thiourea by Mannich condensation reaction. Methods: The synthesized compounds TOCT and TOCU were characterized by UV-Vis, FT-IR, FT-Raman, 1H NMR, 13C NMR, 2d NMR, FAB-MASS, and elemental analysis and were evaluated for their antibacterial activity against a panel of five pathogenic bacterial strains namely, (Staphylococcus aureus, (Gram +ve) Klebsiella Pneumonia,(Gram –ve), Salmonella typhi, (Gram –ve), Escherichia coli,(Gram –ve), and Pseudomonas aeraginosa,(Gram –ve),by two fold serial dilution method and antioxidant activity Results: The synthesized compounds showed significant inhibitory activity against the microbes with concentration ranged from 50µg - 1.562 µg,using straptomycine as a standard. Conclusion: The synthesized compound TOCT shows excellent antibacterial activity against Staphylococcus aureus,TOCU showed good antibacterial activity against only Escherichia coli and Pseudomonas aeraginosa.the synthesized compounds exhibit significant antioxidant activity using ascorbic acid as a standard.

Synthesis, characterization and biological activities of cinnamaldehyde's

The crystal structure of 2-[(phenylamino) methyl]-isoindole-1,3-dione, C15H12N2O2, crystallizes in the triclinic space group Pī with cell parameters of a = 7.1176 (2) A, b = 8.5533 (3) A, c = 10.9163 (4) A, α = 95.937 (2)°, β = 102.975 (2)°, γ = 108.474 (2)°, V = 603.18 (4) A3 and Z = 2. This indole derivative is a Mannich base in which a methyl group bridges the molecules of phthalimide and aniline molecules. The dihedral angle between the phthalimide and aniline is 75.47 (3)°. The molecules of the title compound forms a centrosymmetric hydrogen-bonded dimer through a pair of N–H···O hydrogen bonds. C–H···π and an extensive π···π interactions, in addition, stabilize the molecular structure. The compound presented here is V-shaped, the angle at the methyl bridge [N–C–N] being 115.04 (12)°. Present study reports the conformation and hydrogen bonding interactions which play an important role in biological functions. Vibration analysis complement the structure analysed. The crystal structure of 2-[(phenylamino) methyl]-isoindole-1,3-dione is a Mannich base compound in which a phenylamine and phthalimide molecules are bridged by a methyl group.

Crystal Structure, Conformation and Vibrational Analysis of a Mannich Base: 2-[(phenylamino) methyl]-isoindole-1,3-dione

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Crystal Structure, Conformation and Vibrational Analysis of a Mannich Base: 2-[(phenylamino) methyl]-isoindole-1,3-dione