[5-[3-(dimethylamino)propyl]-4-oxidanylidene-2,3-dihydro-1,5-benzothiazepin-3-yl] 4-nitrobenzoate

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

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Descriptors Computed from Structure

Canonical SMILES:

CN(C)CCCN1C2=CC=CC=C2SCC(C1=O)OC(=O)C3=CC=C(C=C3)[N+](=O)[O-]

Isomeric SMILES

CN(C)CCCN1C2=CC=CC=C2SCC(C1=O)OC(=O)C3=CC=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C21H23N3O5S/c1-22(2)12-5-13-23-17-6-3-4-7-19(17)30-14-18(20(23)25)29-21(26)15-8-10-16(11-9-15)24(27)28/h3-4,6-11,18H,5,12-14H2,1-2H3