2-[(4-fluorophenyl)methyl]-1,3-benzothiazol-3-ium-3-amine; 4-methylbenzenesulfonate

Systemtic Name: 2-[(4-fluorophenyl)methyl]-1,3-benzothiazol-3-ium-3-amine; 4-methylbenzenesulfonate Openeye Name: 2-[(4-fluorophenyl)methyl]-1,3-benzothiazol-3-ium-3-amine; 4-methylbenzenesulfonate CAS Name: 2-[(4-fluorophenyl)methyl]-1,3-benzothiazol-3-ium-3-amine; 4-methylbenzenesulfonate IUPAC Name: 2-[(4-fluorophenyl)methyl]-1,3-benzothiazol-3-ium-3-amine; 4-methylbenzenesulfonate Traditional Name: [2-(4-fluorobenzyl)-1,3-benzothiazol-3-ium-3-yl]amine tosylate Formula: C21H19FN2O3S2 MolecularWeight: 430.515563

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].C1=CC=C2C(=C1)[N+](=C(S2)CC3=CC=C(C=C3)F)N

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].C1=CC=C2C(=C1)[N+](=C(S2)CC3=CC=C(C=C3)F)N

InChI

InChI=1S/C14H12FN2S.C7H8O3S/c15-11-7-5-10(6-8-11)9-14-17(16)12-3-1-2-4-13(12)18-14;1-6-2-4-7(5-3-6)11(8,9)10/h1-8H,9,16H2;2-5H,1H3,(H,8,9,10)/q+1;/p-1