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

Systemtic Name: 6-methyl-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]-6-methyl-chromen-4-one bromide CAS Name: 6-methyl-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]-6-methylchromen-4-one bromide Traditional Name: 3-[(E)-2-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)vinyl]-6-methyl-chromone bromide Formula: C26H20BrNO2S MolecularWeight: 490.4115

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1)OC=C(C2=O)C=CC3=[N+](C4=CC=CC=C4S3)CC5=CC=CC=C5.[Br-]

Isomeric SMILES

CC1=CC2=C(C=C1)OC=C(C2=O)/C=C/C3=[N+](C4=CC=CC=C4S3)CC5=CC=CC=C5.[Br-]

InChI

InChI=1S/C26H20NO2S.BrH/c1-18-11-13-23-21(15-18)26(28)20(17-29-23)12-14-25-27(16-19-7-3-2-4-8-19)22-9-5-6-10-24(22)30-25;/h2-15,17H,16H2,1H3;1H/q+1;/p-1/b14-12+;