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

Systemtic Name: [2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxidanylidene-ethyl] 2-azanyl-4-nitro-benzoate Openeye Name: [2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxo-ethyl] 2-amino-4-nitro-benzoate CAS Name: 2-amino-4-nitrobenzoic 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] 2-amino-4-nitrobenzoate Traditional Name: 2-amino-4-nitro-benzoic acid [2-keto-2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethyl] ester Formula: C19H19N3O5S MolecularWeight: 401.43626

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H19N3O5S/c1-12-8-9-21(16-4-2-3-5-17(16)28-12)18(23)11-27-19(24)14-7-6-13(22(25)26)10-15(14)20/h2-7,10,12H,8-9,11,20H2,1H3/t12-/m0/s1