(3E)-3-[2-(2-methylphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-ylidene]-6-nitro-pyran-2,4-dione

Systemtic Name: (3E)-3-[2-(2-methylphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-ylidene]-6-nitro-pyran-2,4-dione Openeye Name: (3E)-6-nitro-3-[2-(o-tolyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-ylidene]pyran-2,4-dione CAS Name: (3E)-3-[2-(2-methylphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-ylidene]-6-nitropyran-2,4-dione IUPAC Name: (3E)-3-[2-(2-methylphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-ylidene]-6-nitropyran-2,4-dione Traditional Name: (3E)-6-nitro-3-[2-(o-tolyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-ylidene]pyran-2,4-quinone Formula: C21H16N2O5S MolecularWeight: 408.42714

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C2CC(=C3C(=O)C=C(OC3=O)[N+](=O)[O-])NC4=CC=CC=C4S2

Isomeric SMILES

CC1=CC=CC=C1C2C/C(=C\3/C(=O)C=C(OC3=O)[N+](=O)[O-])/NC4=CC=CC=C4S2

InChI

InChI=1S/C21H16N2O5S/c1-12-6-2-3-7-13(12)18-10-15(22-14-8-4-5-9-17(14)29-18)20-16(24)11-19(23(26)27)28-21(20)25/h2-9,11,18,22H,10H2,1H3/b20-15+