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

Systemtic Name: 4-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-oxidanylidene-ethyl]-2H-phthalazin-1-one Openeye Name: 4-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-oxo-ethyl]-2H-phthalazin-1-one CAS Name: 4-[2-[4-(1,3-benzothiazol-2-ylmethyl)-1-piperazin-4-iumyl]-2-oxoethyl]-2H-phthalazin-1-one IUPAC Name: 4-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-2H-phthalazin-1-one Traditional Name: 4-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-keto-ethyl]-2H-phthalazin-1-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)CC4=NNC(=O)C5=CC=CC=C54

Isomeric SMILES

C1CN(CC[NH+]1CC2=NC3=CC=CC=C3S2)C(=O)CC4=NNC(=O)C5=CC=CC=C54

InChI

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