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

Systemtic Name: (E)-3-(1,3-benzothiazol-2-yl)-4-(3-chloranyl-5-methoxy-4-prop-2-ynoxy-phenyl)but-3-enoic acid Openeye Name: (E)-3-(1,3-benzothiazol-2-yl)-4-(3-chloro-5-methoxy-4-prop-2-ynoxy-phenyl)but-3-enoic acid CAS Name: (E)-3-(1,3-benzothiazol-2-yl)-4-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-3-butenoic acid IUPAC Name: (E)-3-(1,3-benzothiazol-2-yl)-4-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)but-3-enoic acid Traditional Name: (E)-3-(1,3-benzothiazol-2-yl)-4-(3-chloro-5-methoxy-4-propargyloxy-phenyl)but-3-enoic acid Formula: C21H16ClNO4S MolecularWeight: 413.87404

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H16ClNO4S/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/h1,4-7,9-11H,8,12H2,2H3,(H,24,25)/b14-9+