6-methyl-3-[(2S)-2-(3-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-oxidanylidene-pyran-2-olate

Systemtic Name: 6-methyl-3-[(2S)-2-(3-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-oxidanylidene-pyran-2-olate Openeye Name: 6-methyl-3-[(2S)-2-(3-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-oxo-pyran-2-olate CAS Name: 6-methyl-3-[(2S)-2-(3-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-oxo-2-pyranolate IUPAC Name: 6-methyl-3-[(2S)-2-(3-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-oxopyran-2-olate Traditional Name: 4-keto-6-methyl-3-[(2S)-2-(3-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyran-2-olate Formula: C21H15N2O5S- MolecularWeight: 407.4192

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=O)C(=C(O1)[O-])C2=NC3=CC=CC=C3SC(C2)C4=CC(=CC=C4)[N+](=O)[O-]

Isomeric SMILES

CC1=CC(=O)C(=C(O1)[O-])C2=NC3=CC=CC=C3S[C@@H](C2)C4=CC(=CC=C4)[N+](=O)[O-]

InChI

InChI=1S/C21H16N2O5S/c1-12-9-17(24)20(21(25)28-12)16-11-19(13-5-4-6-14(10-13)23(26)27)29-18-8-3-2-7-15(18)22-16/h2-10,19,25H,11H2,1H3/p-1/t19-/m0/s1