(2-methoxy-5-nitro-phenyl)methyl 1-[1,1-bis(oxidanylidene)-1,2-benzothiazol-3-yl]piperidine-3-carboxylate

Systemtic Name: (2-methoxy-5-nitro-phenyl)methyl 1-[1,1-bis(oxidanylidene)-1,2-benzothiazol-3-yl]piperidine-3-carboxylate Openeye Name: (2-methoxy-5-nitro-phenyl)methyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate CAS Name: 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-3-piperidinecarboxylic acid (2-methoxy-5-nitrophenyl)methyl ester IUPAC Name: (2-methoxy-5-nitrophenyl)methyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate Traditional Name: 1-(1,1-diketo-1,2-benzothiazol-3-yl)nipecotic acid (2-methoxy-5-nitro-benzyl) ester Formula: C21H21N3O7S MolecularWeight: 459.47234

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)[N+](=O)[O-])COC(=O)C2CCCN(C2)C3=NS(=O)(=O)C4=CC=CC=C43

Isomeric SMILES

COC1=C(C=C(C=C1)[N+](=O)[O-])COC(=O)C2CCCN(C2)C3=NS(=O)(=O)C4=CC=CC=C43

InChI

InChI=1S/C21H21N3O7S/c1-30-18-9-8-16(24(26)27)11-15(18)13-31-21(25)14-5-4-10-23(12-14)20-17-6-2-3-7-19(17)32(28,29)22-20/h2-3,6-9,11,14H,4-5,10,12-13H2,1H3