[2-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyano-ethenyl]-4-bromanyl-phenyl] benzenesulfonate

Systemtic Name: [2-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyano-ethenyl]-4-bromanyl-phenyl] benzenesulfonate Openeye Name: [2-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyano-vinyl]-4-bromo-phenyl] benzenesulfonate CAS Name: benzenesulfonic acid [2-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-4-bromophenyl] ester IUPAC Name: [2-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-4-bromophenyl] benzenesulfonate Traditional Name: benzenesulfonic acid [2-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyano-vinyl]-4-bromo-phenyl] ester Formula: C22H13BrN2O3S2 MolecularWeight: 497.38422

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)S(=O)(=O)OC2=C(C=C(C=C2)Br)C=C(C#N)C3=NC4=CC=CC=C4S3

Isomeric SMILES

C1=CC=C(C=C1)S(=O)(=O)OC2=C(C=C(C=C2)Br)/C=C(\C#N)/C3=NC4=CC=CC=C4S3

InChI

InChI=1S/C22H13BrN2O3S2/c23-17-10-11-20(28-30(26,27)18-6-2-1-3-7-18)15(13-17)12-16(14-24)22-25-19-8-4-5-9-21(19)29-22/h1-13H/b16-12+