[4-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)carbamoyl]phenyl] 3-nitrobenzenesulfonate

Systemtic Name: [4-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)carbamoyl]phenyl] 3-nitrobenzenesulfonate Openeye Name: [4-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)carbamoyl]phenyl] 3-nitrobenzenesulfonate CAS Name: 3-nitrobenzenesulfonic acid [4-[[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-oxomethyl]phenyl] ester IUPAC Name: [4-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)carbamoyl]phenyl] 3-nitrobenzenesulfonate Traditional Name: 3-nitrobenzenesulfonic acid [4-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)carbamoyl]phenyl] ester Formula: C21H19N3O6S2 MolecularWeight: 473.52206

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCC2=C(C1)SC(=N2)NC(=O)C3=CC=C(C=C3)OS(=O)(=O)C4=CC=CC(=C4)[N+](=O)[O-]

Isomeric SMILES

CC1CCC2=C(C1)SC(=N2)NC(=O)C3=CC=C(C=C3)OS(=O)(=O)C4=CC=CC(=C4)[N+](=O)[O-]

InChI

InChI=1S/C21H19N3O6S2/c1-13-5-10-18-19(11-13)31-21(22-18)23-20(25)14-6-8-16(9-7-14)30-32(28,29)17-4-2-3-15(12-17)24(26)27/h2-4,6-9,12-13H,5,10-11H2,1H3,(H,22,23,25)