[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxidanylidene-ethyl] 2-(dimethylamino)-5-nitro-benzoate

Systemtic Name: [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxidanylidene-ethyl] 2-(dimethylamino)-5-nitro-benzoate Openeye Name: [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxo-ethyl] 2-(dimethylamino)-5-nitro-benzoate CAS Name: 2-(dimethylamino)-5-nitrobenzoic acid [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] ester IUPAC Name: [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate Traditional Name: 2-(dimethylamino)-5-nitro-benzoic acid [2-keto-2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethyl] ester Formula: C21H23N3O5S MolecularWeight: 429.48942

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H23N3O5S/c1-14-10-11-23(18-6-4-5-7-19(18)30-14)20(25)13-29-21(26)16-12-15(24(27)28)8-9-17(16)22(2)3/h4-9,12,14H,10-11,13H2,1-3H3