(E)-3-(1,3-benzothiazol-2-yl)-4-(3-methoxy-4-propoxy-phenyl)but-3-enoic acid

Systemtic Name: (E)-3-(1,3-benzothiazol-2-yl)-4-(3-methoxy-4-propoxy-phenyl)but-3-enoic acid Openeye Name: (E)-3-(1,3-benzothiazol-2-yl)-4-(3-methoxy-4-propoxy-phenyl)but-3-enoic acid CAS Name: (E)-3-(1,3-benzothiazol-2-yl)-4-(3-methoxy-4-propoxyphenyl)-3-butenoic acid IUPAC Name: (E)-3-(1,3-benzothiazol-2-yl)-4-(3-methoxy-4-propoxyphenyl)but-3-enoic acid Traditional Name: (E)-3-(1,3-benzothiazol-2-yl)-4-(3-methoxy-4-propoxy-phenyl)but-3-enoic acid Formula: C21H21NO4S MolecularWeight: 383.46074

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Descriptors Computed from Structure

Canonical SMILES:

CCCOC1=C(C=C(C=C1)C=C(CC(=O)O)C2=NC3=CC=CC=C3S2)OC

Isomeric SMILES

CCCOC1=C(C=C(C=C1)/C=C(\CC(=O)O)/C2=NC3=CC=CC=C3S2)OC

InChI

InChI=1S/C21H21NO4S/c1-3-10-26-17-9-8-14(12-18(17)25-2)11-15(13-20(23)24)21-22-16-6-4-5-7-19(16)27-21/h4-9,11-12H,3,10,13H2,1-2H3,(H,23,24)/b15-11+