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

Systemtic Name: 1-[1,3-benzothiazol-2-yl-(4-methylsulfanylphenyl)methyl]piperidine-3-carboxylic acid Openeye Name: 1-[1,3-benzothiazol-2-yl-(4-methylsulfanylphenyl)methyl]piperidine-3-carboxylic acid CAS Name: 1-[1,3-benzothiazol-2-yl-[4-(methylthio)phenyl]methyl]-3-piperidinecarboxylic acid IUPAC Name: 1-[1,3-benzothiazol-2-yl-(4-methylsulfanylphenyl)methyl]piperidine-3-carboxylic acid Traditional Name: 1-[1,3-benzothiazol-2-yl-[4-(methylthio)phenyl]methyl]nipecotic 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)N4CCCC(C4)C(=O)O

Isomeric SMILES

CSC1=CC=C(C=C1)C(C2=NC3=CC=CC=C3S2)N4CCCC(C4)C(=O)O

InChI

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