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

Systemtic Name: (E)-4-(1,3-benzothiazol-2-yl)-5-(4,5-dimethoxy-2-nitro-phenyl)pent-4-enoic acid Openeye Name: (E)-4-(1,3-benzothiazol-2-yl)-5-(4,5-dimethoxy-2-nitro-phenyl)pent-4-enoic acid CAS Name: (E)-4-(1,3-benzothiazol-2-yl)-5-(4,5-dimethoxy-2-nitrophenyl)-4-pentenoic acid IUPAC Name: (E)-4-(1,3-benzothiazol-2-yl)-5-(4,5-dimethoxy-2-nitrophenyl)pent-4-enoic acid Traditional Name: (E)-4-(1,3-benzothiazol-2-yl)-5-(4,5-dimethoxy-2-nitro-phenyl)pent-4-enoic acid Formula: C20H18N2O6S MolecularWeight: 414.43172

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H18N2O6S/c1-27-16-10-13(15(22(25)26)11-17(16)28-2)9-12(7-8-19(23)24)20-21-14-5-3-4-6-18(14)29-20/h3-6,9-11H,7-8H2,1-2H3,(H,23,24)/b12-9+