3-[(E)-(3-methyl-3H-1,3-benzothiazol-3-ium-2-ylidene)methyl]isoindol-1-imine; methyl sulfate

Systemtic Name: 3-[(E)-(3-methyl-3H-1,3-benzothiazol-3-ium-2-ylidene)methyl]isoindol-1-imine; methyl sulfate Openeye Name: 3-[(E)-(3-methyl-3H-1,3-benzothiazol-3-ium-2-ylidene)methyl]isoindol-1-imine; methyl sulfate CAS Name: 3-[(E)-(3-methyl-3H-1,3-benzothiazol-3-ium-2-ylidene)methyl]-1-isoindolimine; methyl sulfate IUPAC Name: 3-[(E)-(3-methyl-3H-1,3-benzothiazol-3-ium-2-ylidene)methyl]isoindol-1-imine; methyl sulfate Traditional Name: [3-[(E)-(3-methyl-3H-1,3-benzothiazol-3-ium-2-ylidene)methyl]isoindol-1-ylidene]amine; methyl sulfate Formula: C18H17N3O4S2 MolecularWeight: 403.47528

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1C2=CC=CC=C2SC1=CC3=NC(=N)C4=CC=CC=C43.COS(=O)(=O)[O-]

Isomeric SMILES

C[NH+]\1C2=CC=CC=C2S/C1=C/C3=NC(=N)C4=CC=CC=C43.COS(=O)(=O)[O-]

InChI

InChI=1S/C17H13N3S.CH4O4S/c1-20-14-8-4-5-9-15(14)21-16(20)10-13-11-6-2-3-7-12(11)17(18)19-13;1-5-6(2,3)4/h2-10,18H,1H3;1H3,(H,2,3,4)/b16-10+,18-17?;