In the crystal structure of the title mol-ecule, C(13)H(15)NO(5)S, the S and N atoms of the thia-zine ring exihibit the maximum deviations from the least-squares plane of 0.3008 (6) and 0.3280 (7) Å, respectively. The ring therefore adopts a half chair conformation. The thia-zine ring is twisted by an angle of 13.29 (7)° with respect to the aromatic ring. The isopropyl substituent is oriented a...

The title compound, C16H20N4OS2, was synthesized by the reaction of 2-benzyl-sulfanyl-5-chloro-acetamido-1,3,4-thia-diazole and piperidine in a 1:2 ratio. The planes of the acetamide and 1,3,4-thia-diazole units are twisted by 10.8 (4)°. The thia-diazole S atom and the acetamide O atom are syn-oriented due to a hypervalent S⋯O inter-action of 2.628 (4) Å. In the crystal, mol-ecules form centros...

In the title compound, C(16)H(22)N(2)OS(2), the S atom of the thia-diazole ring and the attached methyl groups are disordered over two orientations with a refined site-occupancy ratio of 0.641 (11):0.359 (11). The thia-diazole ring is in a twist conformation in both disorder components. The mean plane through the thia-diazole ring makes dihedral angles of 77.39 (8) (major component) and 67.45 (...

Global optimization methods linked with simulation models are widely used for automated calibration and serve as useful tools for searching for cost-effective alternatives for environmental management. A genetic algorithm (GA) and shuffled complex evolution (SCE-UA) algorithm were linked with the Long-Term Hydrologic Impact Assessment (L-THIA) model, which employs the curve number (SCS-CN) meth...

The asymmetric unit of the title compound, C(10)H(9)NO(5)S, contains two independent mol-ecules. The heterocyclic thia-zine rings in both mol-ecules adopt half-chair conformations, with the S atoms in each mol-ecule displaced by 0.455 (3) and 0.539 (3) Å and the N atoms displaced in the opposite direction by 0.214 (3) and 0.203 (3) Å, from the planes defined by the remaining ring atoms. The cry...

The title compound, C(15)H(8)Cl(2)N(2)O(2)S, crystallizes with two mol-ecules in the asymmetric unit. The dihedral angles between the 4-chloro-3-nitro-phenyl ring and the thia-zole ring are 0.5 (1) and 7.1 (1)° and those between the 4-chloro-phenyl ring and the thia-zole ring are 7.1 (1) and 7.4 (1)° in the two mol-ecules. The crystal structure is stabilized by inter-molecular C-H⋯Cl and C-H⋯O ...

In the title compound, C(10)H(9)N(3)O(2)S(2), the dihedral angle between the benzene and thia-zolidine rings is 79.8 (2)°. Inter-molecular C-H⋯N and C-H⋯O inter-actions help to stabilize the crystal structure.

In the title compound, C(10)H(11)N(3)O(2)S, the thia-zine ring exists in a conformation inter-mediate between twist-boat and half-chair. The dihedral angle between the mean plane of the thia-zine ring and the hydrazide group is 89.45 (13)°. In the crystal, N-H⋯O hydrogen bonds link the mol-ecules into (100) sheets and weak C-H⋯O inter-actions further consolidate the packing.

In the title compound, C(11)H(8)BrN(3)OS, the dihedral angle between the benzene and thia-zolidine rings is 63.4 (2)°. Inter-molecular C-H⋯N inter-actions help to stabilize the crystal structure.

Four different footprinting techniques have been used to probe the DNA sequence selectivity of Thia-Net, a bis-cationic analogue of the minor groove binder netropsin in which the N-methylpyrrole moieties are replaced by thiazole groups. In Thia-Net the ring nitrogen atoms are directed into the minor groove where they could accept hydrogen bonds from the exocyclic 2-amino group of guanine. Three...