(E)-3-(1,3-benzothiazol-2-yl)-4-(3-ethoxy-4-prop-2-ynoxy-phenyl)but-3-enoic acid

Systemtic Name: (E)-3-(1,3-benzothiazol-2-yl)-4-(3-ethoxy-4-prop-2-ynoxy-phenyl)but-3-enoic acid Openeye Name: (E)-3-(1,3-benzothiazol-2-yl)-4-(3-ethoxy-4-prop-2-ynoxy-phenyl)but-3-enoic acid CAS Name: (E)-3-(1,3-benzothiazol-2-yl)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-3-butenoic acid IUPAC Name: (E)-3-(1,3-benzothiazol-2-yl)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)but-3-enoic acid Traditional Name: (E)-3-(1,3-benzothiazol-2-yl)-4-(3-ethoxy-4-propargyloxy-phenyl)but-3-enoic acid Formula: C22H19NO4S MolecularWeight: 393.45556

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=CC(=C1)C=C(CC(=O)O)C2=NC3=CC=CC=C3S2)OCC#C

Isomeric SMILES

CCOC1=C(C=CC(=C1)/C=C(\CC(=O)O)/C2=NC3=CC=CC=C3S2)OCC#C

InChI

InChI=1S/C22H19NO4S/c1-3-11-27-18-10-9-15(13-19(18)26-4-2)12-16(14-21(24)25)22-23-17-7-5-6-8-20(17)28-22/h1,5-10,12-13H,4,11,14H2,2H3,(H,24,25)/b16-12+