1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-4-(4-fluorophenyl)butane-1,4-dione

Systemtic Name: 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-4-(4-fluorophenyl)butane-1,4-dione Openeye Name: 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-4-(4-fluorophenyl)butane-1,4-dione CAS Name: 1-[4-(1,3-benzothiazol-2-ylmethyl)-1-piperazin-4-iumyl]-4-(4-fluorophenyl)butane-1,4-dione IUPAC Name: 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-4-(4-fluorophenyl)butane-1,4-dione Traditional Name: 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-4-(4-fluorophenyl)butane-1,4-dione Formula: C22H23FN3O2S+ MolecularWeight: 412.500323

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=NC3=CC=CC=C3S2)C(=O)CCC(=O)C4=CC=C(C=C4)F

Isomeric SMILES

C1CN(CC[NH+]1CC2=NC3=CC=CC=C3S2)C(=O)CCC(=O)C4=CC=C(C=C4)F

InChI

InChI=1S/C22H22FN3O2S/c23-17-7-5-16(6-8-17)19(27)9-10-22(28)26-13-11-25(12-14-26)15-21-24-18-3-1-2-4-20(18)29-21/h1-8H,9-15H2/p+1