2-[(7S)-5-[6-methyl-2,4-bis(oxidanylidene)pyran-3-ylidene]-1,4-thiazepan-7-yl]-4-nitro-phenolate

Systemtic Name: 2-[(7S)-5-[6-methyl-2,4-bis(oxidanylidene)pyran-3-ylidene]-1,4-thiazepan-7-yl]-4-nitro-phenolate Openeye Name: 2-[(7S)-5-(6-methyl-2,4-dioxo-pyran-3-ylidene)-1,4-thiazepan-7-yl]-4-nitro-phenolate CAS Name: 2-[(7S)-5-(6-methyl-2,4-dioxo-3-pyranylidene)-1,4-thiazepan-7-yl]-4-nitrophenolate IUPAC Name: 2-[(7S)-5-(6-methyl-2,4-dioxopyran-3-ylidene)-1,4-thiazepan-7-yl]-4-nitrophenolate Traditional Name: 2-[(7S)-5-(2,4-diketo-6-methyl-pyran-3-ylidene)-1,4-thiazepan-7-yl]-4-nitro-phenolate Formula: C17H15N2O6S- MolecularWeight: 375.3758

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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/p-1/t15-/m0/s1