methyl 1,1-bis(oxidanylidene)-3-piperazin-4-ium-1-yl-1,2-benzothiazole-6-carboxylate

Systemtic Name: methyl 1,1-bis(oxidanylidene)-3-piperazin-4-ium-1-yl-1,2-benzothiazole-6-carboxylate Openeye Name: methyl 1,1-dioxo-3-piperazin-4-ium-1-yl-1,2-benzothiazole-6-carboxylate CAS Name: 1,1-dioxo-3-(1-piperazin-4-iumyl)-1,2-benzothiazole-6-carboxylic acid methyl ester IUPAC Name: methyl 1,1-dioxo-3-piperazin-4-ium-1-yl-1,2-benzothiazole-6-carboxylate Traditional Name: 1,1-diketo-3-piperazin-4-ium-1-yl-1,2-benzothiazole-6-carboxylic acid methyl ester Formula: C13H16N3O4S+ MolecularWeight: 310.34884

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC2=C(C=C1)C(=NS2(=O)=O)N3CC[NH2+]CC3

Isomeric SMILES

COC(=O)C1=CC2=C(C=C1)C(=NS2(=O)=O)N3CC[NH2+]CC3

InChI

InChI=1S/C13H15N3O4S/c1-20-13(17)9-2-3-10-11(8-9)21(18,19)15-12(10)16-6-4-14-5-7-16/h2-3,8,14H,4-7H2,1H3/p+1