(E)-3-(1,3-benzothiazol-2-yl)-4-(4,5-dimethoxy-2-nitro-phenyl)but-3-enoic acid

Systemtic Name: (E)-3-(1,3-benzothiazol-2-yl)-4-(4,5-dimethoxy-2-nitro-phenyl)but-3-enoic acid Openeye Name: (E)-3-(1,3-benzothiazol-2-yl)-4-(4,5-dimethoxy-2-nitro-phenyl)but-3-enoic acid CAS Name: (E)-3-(1,3-benzothiazol-2-yl)-4-(4,5-dimethoxy-2-nitrophenyl)-3-butenoic acid IUPAC Name: (E)-3-(1,3-benzothiazol-2-yl)-4-(4,5-dimethoxy-2-nitrophenyl)but-3-enoic acid Traditional Name: (E)-3-(1,3-benzothiazol-2-yl)-4-(4,5-dimethoxy-2-nitro-phenyl)but-3-enoic acid Formula: C19H16N2O6S MolecularWeight: 400.40514

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C(=C1)C=C(CC(=O)O)C2=NC3=CC=CC=C3S2)[N+](=O)[O-])OC

Isomeric SMILES

COC1=C(C=C(C(=C1)/C=C(\CC(=O)O)/C2=NC3=CC=CC=C3S2)[N+](=O)[O-])OC

InChI

InChI=1S/C19H16N2O6S/c1-26-15-8-11(14(21(24)25)10-16(15)27-2)7-12(9-18(22)23)19-20-13-5-3-4-6-17(13)28-19/h3-8,10H,9H2,1-2H3,(H,22,23)/b12-7+