methyl 3-(3,4-dihydro-2H-1,5-benzothiazepin-5-ylcarbonyl)-5-nitro-benzoate

Systemtic Name: methyl 3-(3,4-dihydro-2H-1,5-benzothiazepin-5-ylcarbonyl)-5-nitro-benzoate Openeye Name: methyl 3-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-5-nitro-benzoate CAS Name: 3-[3,4-dihydro-2H-1,5-benzothiazepin-5-yl(oxo)methyl]-5-nitrobenzoic acid methyl ester IUPAC Name: methyl 3-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-5-nitrobenzoate Traditional Name: 3-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-5-nitro-benzoic acid methyl ester Formula: C18H16N2O5S MolecularWeight: 372.39504

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=CC(=C1)C(=O)N2CCCSC3=CC=CC=C32)[N+](=O)[O-]

Isomeric SMILES

COC(=O)C1=CC(=CC(=C1)C(=O)N2CCCSC3=CC=CC=C32)[N+](=O)[O-]

InChI

InChI=1S/C18H16N2O5S/c1-25-18(22)13-9-12(10-14(11-13)20(23)24)17(21)19-7-4-8-26-16-6-3-2-5-15(16)19/h2-3,5-6,9-11H,4,7-8H2,1H3