(E)-3-(1,3-benzothiazol-2-yl)-4-(3-bromanyl-5-methoxy-4-prop-2-enoxy-phenyl)but-3-enoic acid

Systemtic Name: (E)-3-(1,3-benzothiazol-2-yl)-4-(3-bromanyl-5-methoxy-4-prop-2-enoxy-phenyl)but-3-enoic acid Openeye Name: (E)-4-(4-allyloxy-3-bromo-5-methoxy-phenyl)-3-(1,3-benzothiazol-2-yl)but-3-enoic acid CAS Name: (E)-3-(1,3-benzothiazol-2-yl)-4-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-3-butenoic acid IUPAC Name: (E)-3-(1,3-benzothiazol-2-yl)-4-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)but-3-enoic acid Traditional Name: (E)-4-(4-allyloxy-3-bromo-5-methoxy-phenyl)-3-(1,3-benzothiazol-2-yl)but-3-enoic acid Formula: C21H18BrNO4S MolecularWeight: 460.34092

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C(=CC(=C1)C=C(CC(=O)O)C2=NC3=CC=CC=C3S2)Br)OCC=C

Isomeric SMILES

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

InChI

InChI=1S/C21H18BrNO4S/c1-3-8-27-20-15(22)10-13(11-17(20)26-2)9-14(12-19(24)25)21-23-16-6-4-5-7-18(16)28-21/h3-7,9-11H,1,8,12H2,2H3,(H,24,25)/b14-9+