1-[1,3-benzothiazol-2-yl-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylic acid

Systemtic Name: 1-[1,3-benzothiazol-2-yl-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylic acid Openeye Name: 1-[1,3-benzothiazol-2-yl-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylic acid CAS Name: 1-[1,3-benzothiazol-2-yl-[4-(methylthio)phenyl]methyl]-4-piperidinecarboxylic acid IUPAC Name: 1-[1,3-benzothiazol-2-yl-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylic acid Traditional Name: 1-[1,3-benzothiazol-2-yl-[4-(methylthio)phenyl]methyl]isonipecotic acid Formula: C21H22N2O2S2 MolecularWeight: 398.54158

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=C(C=C1)C(C2=NC3=CC=CC=C3S2)N4CCC(CC4)C(=O)O

Isomeric SMILES

CSC1=CC=C(C=C1)C(C2=NC3=CC=CC=C3S2)N4CCC(CC4)C(=O)O

InChI

InChI=1S/C21H22N2O2S2/c1-26-16-8-6-14(7-9-16)19(23-12-10-15(11-13-23)21(24)25)20-22-17-4-2-3-5-18(17)27-20/h2-9,15,19H,10-13H2,1H3,(H,24,25)