(2,6-dimethylphenyl) 1-[1,1-bis(oxidanylidene)-1,2-benzothiazol-3-yl]piperidine-3-carboxylate

Systemtic Name: (2,6-dimethylphenyl) 1-[1,1-bis(oxidanylidene)-1,2-benzothiazol-3-yl]piperidine-3-carboxylate Openeye Name: (2,6-dimethylphenyl) 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 (2,6-dimethylphenyl) ester IUPAC Name: (2,6-dimethylphenyl) 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 (2,6-dimethylphenyl) ester Formula: C21H22N2O4S MolecularWeight: 398.47538

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=CC=C1)C)OC(=O)C2CCCN(C2)C3=NS(=O)(=O)C4=CC=CC=C43

Isomeric SMILES

CC1=C(C(=CC=C1)C)OC(=O)C2CCCN(C2)C3=NS(=O)(=O)C4=CC=CC=C43

InChI

InChI=1S/C21H22N2O4S/c1-14-7-5-8-15(2)19(14)27-21(24)16-9-6-12-23(13-16)20-17-10-3-4-11-18(17)28(25,26)22-20/h3-5,7-8,10-11,16H,6,9,12-13H2,1-2H3