[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxidanylidene-ethyl] 1-oxidanidylpyridin-1-ium-2-carboxylate

Systemtic Name: [2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxidanylidene-ethyl] 1-oxidanidylpyridin-1-ium-2-carboxylate Openeye Name: [2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxo-ethyl] 1-oxidopyridin-1-ium-2-carboxylate CAS Name: 1-oxido-2-pyridin-1-iumcarboxylic acid [2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] ester IUPAC Name: [2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate Traditional Name: 1-oxidopyridin-1-ium-2-carboxylic acid [2-keto-2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethyl] ester Formula: C18H18N2O4S MolecularWeight: 358.41152

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCN(C2=CC=CC=C2S1)C(=O)COC(=O)C3=CC=CC=[N+]3[O-]

Isomeric SMILES

C[C@H]1CCN(C2=CC=CC=C2S1)C(=O)COC(=O)C3=CC=CC=[N+]3[O-]

InChI

InChI=1S/C18H18N2O4S/c1-13-9-11-19(14-6-2-3-8-16(14)25-13)17(21)12-24-18(22)15-7-4-5-10-20(15)23/h2-8,10,13H,9,11-12H2,1H3/t13-/m0/s1