2-[(E)-2-[4-(benzimidazol-1-yl)phenyl]ethenyl]-3-prop-2-ynyl-1,3-benzothiazol-3-ium bromide

Systemtic Name: 2-[(E)-2-[4-(benzimidazol-1-yl)phenyl]ethenyl]-3-prop-2-ynyl-1,3-benzothiazol-3-ium bromide Openeye Name: 2-[(E)-2-[4-(benzimidazol-1-yl)phenyl]vinyl]-3-prop-2-ynyl-1,3-benzothiazol-3-ium bromide CAS Name: 2-[(E)-2-[4-(1-benzimidazolyl)phenyl]ethenyl]-3-prop-2-ynyl-1,3-benzothiazol-3-ium bromide IUPAC Name: 2-[(E)-2-[4-(benzimidazol-1-yl)phenyl]ethenyl]-3-prop-2-ynyl-1,3-benzothiazol-3-ium bromide Traditional Name: 2-[(E)-2-[4-(benzimidazol-1-yl)phenyl]vinyl]-3-propargyl-1,3-benzothiazol-3-ium bromide Formula: C25H18BrN3S MolecularWeight: 472.39952

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Descriptors Computed from Structure

Canonical SMILES:

C#CC[N+]1=C(SC2=CC=CC=C21)C=CC3=CC=C(C=C3)N4C=NC5=CC=CC=C54.[Br-]

Isomeric SMILES

C#CC[N+]1=C(SC2=CC=CC=C21)/C=C/C3=CC=C(C=C3)N4C=NC5=CC=CC=C54.[Br-]

InChI

InChI=1S/C25H18N3S.BrH/c1-2-17-27-23-9-5-6-10-24(23)29-25(27)16-13-19-11-14-20(15-12-19)28-18-26-21-7-3-4-8-22(21)28;/h1,3-16,18H,17H2;1H/q+1;/p-1