(2S)-2-[4-(1,2-benzothiazol-3-yl)piperazin-1-ium-1-yl]-2-(2-methyl-1H-indol-3-yl)ethanoate

Systemtic Name: (2S)-2-[4-(1,2-benzothiazol-3-yl)piperazin-1-ium-1-yl]-2-(2-methyl-1H-indol-3-yl)ethanoate Openeye Name: (2S)-2-[4-(1,2-benzothiazol-3-yl)piperazin-1-ium-1-yl]-2-(2-methyl-1H-indol-3-yl)acetate CAS Name: (2S)-2-[4-(1,2-benzothiazol-3-yl)-1-piperazin-1-iumyl]-2-(2-methyl-1H-indol-3-yl)acetate IUPAC Name: (2S)-2-[4-(1,2-benzothiazol-3-yl)piperazin-1-ium-1-yl]-2-(2-methyl-1H-indol-3-yl)acetate Traditional Name: (2S)-2-[4-(1,2-benzothiazol-3-yl)piperazin-1-ium-1-yl]-2-(2-methyl-1H-indol-3-yl)acetate Formula: C22H22N4O2S MolecularWeight: 406.50068

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C2=CC=CC=C2N1)C(C(=O)[O-])[NH+]3CCN(CC3)C4=NSC5=CC=CC=C54

Isomeric SMILES

CC1=C(C2=CC=CC=C2N1)[C@@H](C(=O)[O-])[NH+]3CCN(CC3)C4=NSC5=CC=CC=C54

InChI

InChI=1S/C22H22N4O2S/c1-14-19(15-6-2-4-8-17(15)23-14)20(22(27)28)25-10-12-26(13-11-25)21-16-7-3-5-9-18(16)29-24-21/h2-9,20,23H,10-13H2,1H3,(H,27,28)/t20-/m0/s1