3-[5-azanyl-3-(1H-benzimidazol-3-ium-2-ylsulfanylmethyl)-4-phenyl-pyrazol-1-yl]benzoate

Systemtic Name: 3-[5-azanyl-3-(1H-benzimidazol-3-ium-2-ylsulfanylmethyl)-4-phenyl-pyrazol-1-yl]benzoate Openeye Name: 3-[5-amino-3-(1H-benzimidazol-3-ium-2-ylsulfanylmethyl)-4-phenyl-pyrazol-1-yl]benzoate CAS Name: 3-[5-amino-3-[(1H-benzimidazol-3-ium-2-ylthio)methyl]-4-phenyl-1-pyrazolyl]benzoate IUPAC Name: 3-[5-amino-3-(1H-benzimidazol-3-ium-2-ylsulfanylmethyl)-4-phenylpyrazol-1-yl]benzoate Traditional Name: 3-[5-amino-3-[(1H-benzimidazol-3-ium-2-ylthio)methyl]-4-phenyl-pyrazol-1-yl]benzoate Formula: C24H19N5O2S MolecularWeight: 441.50496

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C2=C(N(N=C2CSC3=[NH+]C4=CC=CC=C4N3)C5=CC=CC(=C5)C(=O)[O-])N

Isomeric SMILES

C1=CC=C(C=C1)C2=C(N(N=C2CSC3=[NH+]C4=CC=CC=C4N3)C5=CC=CC(=C5)C(=O)[O-])N

InChI

InChI=1S/C24H19N5O2S/c25-22-21(15-7-2-1-3-8-15)20(14-32-24-26-18-11-4-5-12-19(18)27-24)28-29(22)17-10-6-9-16(13-17)23(30)31/h1-13H,14,25H2,(H,26,27)(H,30,31)