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

Systemtic Name: [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxidanylidene-ethyl] 3-methyl-2-nitro-benzoate Openeye Name: [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxo-ethyl] 3-methyl-2-nitro-benzoate CAS Name: 3-methyl-2-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] 3-methyl-2-nitrobenzoate Traditional Name: 3-methyl-2-nitro-benzoic acid [2-keto-2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethyl] ester Formula: C20H20N2O5S MolecularWeight: 400.4482

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H20N2O5S/c1-13-6-5-7-15(19(13)22(25)26)20(24)27-12-18(23)21-11-10-14(2)28-17-9-4-3-8-16(17)21/h3-9,14H,10-12H2,1-2H3