4-[4-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]piperazin-4-ium-1-yl]sulfonylbenzoate

Systemtic Name: 4-[4-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]piperazin-4-ium-1-yl]sulfonylbenzoate Openeye Name: 4-[4-[[2-(4-fluorophenyl)thiazol-4-yl]methyl]piperazin-4-ium-1-yl]sulfonylbenzoate CAS Name: 4-[[4-[[2-(4-fluorophenyl)-4-thiazolyl]methyl]-1-piperazin-4-iumyl]sulfonyl]benzoate IUPAC Name: 4-[4-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]piperazin-4-ium-1-yl]sulfonylbenzoate Traditional Name: 4-[4-[[2-(4-fluorophenyl)thiazol-4-yl]methyl]piperazin-4-ium-1-yl]sulfonylbenzoate Formula: C21H20FN3O4S2 MolecularWeight: 461.529603

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CSC(=N2)C3=CC=C(C=C3)F)S(=O)(=O)C4=CC=C(C=C4)C(=O)[O-]

Isomeric SMILES

C1CN(CC[NH+]1CC2=CSC(=N2)C3=CC=C(C=C3)F)S(=O)(=O)C4=CC=C(C=C4)C(=O)[O-]

InChI

InChI=1S/C21H20FN3O4S2/c22-17-5-1-15(2-6-17)20-23-18(14-30-20)13-24-9-11-25(12-10-24)31(28,29)19-7-3-16(4-8-19)21(26)27/h1-8,14H,9-13H2,(H,26,27)