6-methyl-3-[(7S)-7-(5-nitro-2-oxidanyl-phenyl)-1,4-thiazepan-5-ylidene]pyran-2,4-dione

Systemtic Name: 6-methyl-3-[(7S)-7-(5-nitro-2-oxidanyl-phenyl)-1,4-thiazepan-5-ylidene]pyran-2,4-dione Openeye Name: 3-[(7S)-7-(2-hydroxy-5-nitro-phenyl)-1,4-thiazepan-5-ylidene]-6-methyl-pyran-2,4-dione CAS Name: 3-[(7S)-7-(2-hydroxy-5-nitrophenyl)-1,4-thiazepan-5-ylidene]-6-methylpyran-2,4-dione IUPAC Name: 3-[(7S)-7-(2-hydroxy-5-nitrophenyl)-1,4-thiazepan-5-ylidene]-6-methylpyran-2,4-dione Traditional Name: 3-[(7S)-7-(2-hydroxy-5-nitro-phenyl)-1,4-thiazepan-5-ylidene]-6-methyl-pyran-2,4-quinone Formula: C17H16N2O6S MolecularWeight: 376.38374

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=O)C(=C2CC(SCCN2)C3=C(C=CC(=C3)[N+](=O)[O-])O)C(=O)O1

Isomeric SMILES

CC1=CC(=O)C(=C2C[C@H](SCCN2)C3=C(C=CC(=C3)[N+](=O)[O-])O)C(=O)O1

InChI

InChI=1S/C17H16N2O6S/c1-9-6-14(21)16(17(22)25-9)12-8-15(26-5-4-18-12)11-7-10(19(23)24)2-3-13(11)20/h2-3,6-7,15,18,20H,4-5,8H2,1H3/t15-/m0/s1