1-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-oxidanylidene-ethyl]cinnolin-4-one

Systemtic Name: 1-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-oxidanylidene-ethyl]cinnolin-4-one Openeye Name: 1-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-oxo-ethyl]cinnolin-4-one CAS Name: 1-[2-[4-(1,3-benzothiazol-2-ylmethyl)-1-piperazin-4-iumyl]-2-oxoethyl]-4-cinnolinone IUPAC Name: 1-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]cinnolin-4-one Traditional Name: 1-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-keto-ethyl]cinnolin-4-one Formula: C22H22N5O2S+ MolecularWeight: 420.50738

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=NC3=CC=CC=C3S2)C(=O)CN4C5=CC=CC=C5C(=O)C=N4

Isomeric SMILES

C1CN(CC[NH+]1CC2=NC3=CC=CC=C3S2)C(=O)CN4C5=CC=CC=C5C(=O)C=N4

InChI

InChI=1S/C22H21N5O2S/c28-19-13-23-27(18-7-3-1-5-16(18)19)15-22(29)26-11-9-25(10-12-26)14-21-24-17-6-2-4-8-20(17)30-21/h1-8,13H,9-12,14-15H2/p+1