3-[(E)-2-[3-(phenylmethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]chromen-4-one bromide

Systemtic Name: 3-[(E)-2-[3-(phenylmethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]chromen-4-one bromide Openeye Name: 3-[(E)-2-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)vinyl]chromen-4-one bromide CAS Name: 3-[(E)-2-[3-(phenylmethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-1-benzopyran-4-one bromide IUPAC Name: 3-[(E)-2-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-4-one bromide Traditional Name: 3-[(E)-2-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)vinyl]chromone bromide Formula: C25H18BrNO2S MolecularWeight: 476.38492

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C[N+]2=C(SC3=CC=CC=C32)C=CC4=COC5=CC=CC=C5C4=O.[Br-]

Isomeric SMILES

C1=CC=C(C=C1)C[N+]2=C(SC3=CC=CC=C32)/C=C/C4=COC5=CC=CC=C5C4=O.[Br-]

InChI

InChI=1S/C25H18NO2S.BrH/c27-25-19(17-28-22-12-6-4-10-20(22)25)14-15-24-26(16-18-8-2-1-3-9-18)21-11-5-7-13-23(21)29-24;/h1-15,17H,16H2;1H/q+1;/p-1/b15-14+;