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

Systemtic Name: 4-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]carbonyl-2H-phthalazin-1-one Openeye Name: 4-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-carbonyl]-2H-phthalazin-1-one CAS Name: 4-[[4-(1,3-benzothiazol-2-ylmethyl)-1-piperazin-4-iumyl]-oxomethyl]-2H-phthalazin-1-one IUPAC Name: 4-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-carbonyl]-2H-phthalazin-1-one Traditional Name: 4-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-carbonyl]-2H-phthalazin-1-one Formula: C21H20N5O2S+ MolecularWeight: 406.4808

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=NC3=CC=CC=C3S2)C(=O)C4=NNC(=O)C5=CC=CC=C54

Isomeric SMILES

C1CN(CC[NH+]1CC2=NC3=CC=CC=C3S2)C(=O)C4=NNC(=O)C5=CC=CC=C54

InChI

InChI=1S/C21H19N5O2S/c27-20-15-6-2-1-5-14(15)19(23-24-20)21(28)26-11-9-25(10-12-26)13-18-22-16-7-3-4-8-17(16)29-18/h1-8H,9-13H2,(H,24,27)/p+1