2-(1,3-benzothiazol-2-yl)-4-[C-methyl-N-(2-piperazin-4-ium-1-ylethyl)carbonimidoyl]-5-phenyl-pyrazol-3-olate

Systemtic Name: 2-(1,3-benzothiazol-2-yl)-4-[C-methyl-N-(2-piperazin-4-ium-1-ylethyl)carbonimidoyl]-5-phenyl-pyrazol-3-olate Openeye Name: 2-(1,3-benzothiazol-2-yl)-4-[C-methyl-N-(2-piperazin-4-ium-1-ylethyl)carbonimidoyl]-5-phenyl-pyrazol-3-olate CAS Name: 2-(1,3-benzothiazol-2-yl)-5-phenyl-4-[1-[2-(1-piperazin-4-iumyl)ethylimino]ethyl]-3-pyrazololate IUPAC Name: 2-(1,3-benzothiazol-2-yl)-4-[C-methyl-N-(2-piperazin-4-ium-1-ylethyl)carbonimidoyl]-5-phenylpyrazol-3-olate Traditional Name: 2-(1,3-benzothiazol-2-yl)-4-[C-methyl-N-(2-piperazin-4-ium-1-ylethyl)carbonimidoyl]-5-phenyl-pyrazol-3-olate Formula: C24H26N6OS MolecularWeight: 446.56784

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Descriptors Computed from Structure

Canonical SMILES:

CC(=NCCN1CC[NH2+]CC1)C2=C(N(N=C2C3=CC=CC=C3)C4=NC5=CC=CC=C5S4)[O-]

Isomeric SMILES

CC(=NCCN1CC[NH2+]CC1)C2=C(N(N=C2C3=CC=CC=C3)C4=NC5=CC=CC=C5S4)[O-]

InChI

InChI=1S/C24H26N6OS/c1-17(26-13-16-29-14-11-25-12-15-29)21-22(18-7-3-2-4-8-18)28-30(23(21)31)24-27-19-9-5-6-10-20(19)32-24/h2-10,25,31H,11-16H2,1H3