4-[(E)-2-cyano-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]ethenyl]-2-methoxy-6-nitro-phenolate

Systemtic Name: 4-[(E)-2-cyano-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]ethenyl]-2-methoxy-6-nitro-phenolate Openeye Name: 4-[(E)-2-cyano-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]vinyl]-2-methoxy-6-nitro-phenolate CAS Name: 4-[(E)-2-cyano-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]ethenyl]-2-methoxy-6-nitrophenolate IUPAC Name: 4-[(E)-2-cyano-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]ethenyl]-2-methoxy-6-nitrophenolate Traditional Name: 4-[(E)-2-cyano-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]vinyl]-2-methoxy-6-nitro-phenolate Formula: C18H9F3N3O4S- MolecularWeight: 420.34197

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=CC(=C1[O-])[N+](=O)[O-])C=C(C#N)C2=NC3=C(S2)C=CC(=C3)C(F)(F)F

Isomeric SMILES

COC1=CC(=CC(=C1[O-])[N+](=O)[O-])/C=C(\C#N)/C2=NC3=C(S2)C=CC(=C3)C(F)(F)F

InChI

InChI=1S/C18H10F3N3O4S/c1-28-14-6-9(5-13(16(14)25)24(26)27)4-10(8-22)17-23-12-7-11(18(19,20)21)2-3-15(12)29-17/h2-7,25H,1H3/p-1/b10-4+