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

Systemtic Name: (E)-4-(1,3-benzothiazol-2-yl)-5-(2-bromanyl-4,5-dimethoxy-phenyl)pent-4-enoic acid Openeye Name: (E)-4-(1,3-benzothiazol-2-yl)-5-(2-bromo-4,5-dimethoxy-phenyl)pent-4-enoic acid CAS Name: (E)-4-(1,3-benzothiazol-2-yl)-5-(2-bromo-4,5-dimethoxyphenyl)-4-pentenoic acid IUPAC Name: (E)-4-(1,3-benzothiazol-2-yl)-5-(2-bromo-4,5-dimethoxyphenyl)pent-4-enoic acid Traditional Name: (E)-4-(1,3-benzothiazol-2-yl)-5-(2-bromo-4,5-dimethoxy-phenyl)pent-4-enoic acid Formula: C20H18BrNO4S MolecularWeight: 448.33022

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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)Br)OC

Isomeric SMILES

COC1=C(C=C(C(=C1)/C=C(\CCC(=O)O)/C2=NC3=CC=CC=C3S2)Br)OC

InChI

InChI=1S/C20H18BrNO4S/c1-25-16-10-13(14(21)11-17(16)26-2)9-12(7-8-19(23)24)20-22-15-5-3-4-6-18(15)27-20/h3-6,9-11H,7-8H2,1-2H3,(H,23,24)/b12-9+