(E)-3-(1,3-benzothiazol-2-yl)-4-(7-bromanyl-1,3-benzodioxol-5-yl)but-3-enoic acid

Systemtic Name: (E)-3-(1,3-benzothiazol-2-yl)-4-(7-bromanyl-1,3-benzodioxol-5-yl)but-3-enoic acid Openeye Name: (E)-3-(1,3-benzothiazol-2-yl)-4-(7-bromo-1,3-benzodioxol-5-yl)but-3-enoic acid CAS Name: (E)-3-(1,3-benzothiazol-2-yl)-4-(7-bromo-1,3-benzodioxol-5-yl)-3-butenoic acid IUPAC Name: (E)-3-(1,3-benzothiazol-2-yl)-4-(7-bromo-1,3-benzodioxol-5-yl)but-3-enoic acid Traditional Name: (E)-3-(1,3-benzothiazol-2-yl)-4-(7-bromo-1,3-benzodioxol-5-yl)but-3-enoic acid Formula: C18H12BrNO4S MolecularWeight: 418.26118

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Descriptors Computed from Structure

Canonical SMILES:

C1OC2=C(O1)C(=CC(=C2)C=C(CC(=O)O)C3=NC4=CC=CC=C4S3)Br

Isomeric SMILES

C1OC2=C(O1)C(=CC(=C2)/C=C(\CC(=O)O)/C3=NC4=CC=CC=C4S3)Br

InChI

InChI=1S/C18H12BrNO4S/c19-12-6-10(7-14-17(12)24-9-23-14)5-11(8-16(21)22)18-20-13-3-1-2-4-15(13)25-18/h1-7H,8-9H2,(H,21,22)/b11-5+