3-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-4-one; methyl sulfate

Systemtic Name: 3-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-4-one; methyl sulfate Openeye Name: 3-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)vinyl]chromen-4-one; methyl sulfate CAS Name: 3-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-1-benzopyran-4-one; methyl sulfate IUPAC Name: 3-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-4-one; methyl sulfate Traditional Name: 3-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)vinyl]chromone; methyl sulfate Formula: C20H17NO6S2 MolecularWeight: 431.48208

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1=C(SC2=CC=CC=C21)C=CC3=COC4=CC=CC=C4C3=O.COS(=O)(=O)[O-]

Isomeric SMILES

C[N+]1=C(SC2=CC=CC=C21)/C=C/C3=COC4=CC=CC=C4C3=O.COS(=O)(=O)[O-]

InChI

InChI=1S/C19H14NO2S.CH4O4S/c1-20-15-7-3-5-9-17(15)23-18(20)11-10-13-12-22-16-8-4-2-6-14(16)19(13)21;1-5-6(2,3)4/h2-12H,1H3;1H3,(H,2,3,4)/q+1;/p-1/b11-10+;