2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-ium-1-yl]ethanoate

Systemtic Name: 2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-ium-1-yl]ethanoate Openeye Name: 2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-ium-1-yl]acetate CAS Name: 2-[4-(6-nitro-1,3-benzothiazol-2-yl)-1-piperazin-1-iumyl]acetate IUPAC Name: 2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-ium-1-yl]acetate Traditional Name: 2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-ium-1-yl]acetate Formula: C13H14N4O4S MolecularWeight: 322.33966

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC(=O)[O-])C2=NC3=C(S2)C=C(C=C3)[N+](=O)[O-]

Isomeric SMILES

C1CN(CC[NH+]1CC(=O)[O-])C2=NC3=C(S2)C=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C13H14N4O4S/c18-12(19)8-15-3-5-16(6-4-15)13-14-10-2-1-9(17(20)21)7-11(10)22-13/h1-2,7H,3-6,8H2,(H,18,19)