[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxidanylidene-ethyl] 1-oxidanidylpyridin-1-ium-4-carboxylate

Systemtic Name: [2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxidanylidene-ethyl] 1-oxidanidylpyridin-1-ium-4-carboxylate Openeye Name: [2-[(3S)-3-(1,3-benzothiazol-2-yl)-1-piperidyl]-2-oxo-ethyl] 1-oxidopyridin-1-ium-4-carboxylate CAS Name: 1-oxido-4-pyridin-1-iumcarboxylic acid [2-[(3S)-3-(1,3-benzothiazol-2-yl)-1-piperidinyl]-2-oxoethyl] ester IUPAC Name: [2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate Traditional Name: 1-oxidopyridin-1-ium-4-carboxylic acid [2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidino]-2-keto-ethyl] ester Formula: C20H19N3O4S MolecularWeight: 397.44756

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(CN(C1)C(=O)COC(=O)C2=CC=[N+](C=C2)[O-])C3=NC4=CC=CC=C4S3

Isomeric SMILES

C1C[C@@H](CN(C1)C(=O)COC(=O)C2=CC=[N+](C=C2)[O-])C3=NC4=CC=CC=C4S3

InChI

InChI=1S/C20H19N3O4S/c24-18(13-27-20(25)14-7-10-23(26)11-8-14)22-9-3-4-15(12-22)19-21-16-5-1-2-6-17(16)28-19/h1-2,5-8,10-11,15H,3-4,9,12-13H2/t15-/m0/s1