2-[[1,3-benzothiazol-2-ylmethyl(methyl)azaniumyl]methyl]-6-(hydroxymethyl)-4-oxidanylidene-pyran-3-olate

Systemtic Name: 2-[[1,3-benzothiazol-2-ylmethyl(methyl)azaniumyl]methyl]-6-(hydroxymethyl)-4-oxidanylidene-pyran-3-olate Openeye Name: 2-[[1,3-benzothiazol-2-ylmethyl(methyl)ammonio]methyl]-6-(hydroxymethyl)-4-oxo-pyran-3-olate CAS Name: 2-[[1,3-benzothiazol-2-ylmethyl(methyl)ammonio]methyl]-6-(hydroxymethyl)-4-oxo-3-pyranolate IUPAC Name: 2-[[1,3-benzothiazol-2-ylmethyl(methyl)azaniumyl]methyl]-6-(hydroxymethyl)-4-oxopyran-3-olate Traditional Name: 2-[[1,3-benzothiazol-2-ylmethyl(methyl)ammonio]methyl]-4-keto-6-methylol-pyran-3-olate Formula: C16H16N2O4S MolecularWeight: 332.37424

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+](CC1=C(C(=O)C=C(O1)CO)[O-])CC2=NC3=CC=CC=C3S2

Isomeric SMILES

C[NH+](CC1=C(C(=O)C=C(O1)CO)[O-])CC2=NC3=CC=CC=C3S2

InChI

InChI=1S/C16H16N2O4S/c1-18(7-13-16(21)12(20)6-10(9-19)22-13)8-15-17-11-4-2-3-5-14(11)23-15/h2-6,19,21H,7-9H2,1H3