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

Systemtic Name: 1-[1,3-benzothiazol-2-yl-(2,3,4-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid Openeye Name: 1-[1,3-benzothiazol-2-yl-(2,3,4-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid CAS Name: 1-[1,3-benzothiazol-2-yl-(2,3,4-trimethoxyphenyl)methyl]-4-piperidinecarboxylic acid IUPAC Name: 1-[1,3-benzothiazol-2-yl-(2,3,4-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid Traditional Name: 1-[1,3-benzothiazol-2-yl-(2,3,4-trimethoxyphenyl)methyl]isonipecotic acid Formula: C23H26N2O5S MolecularWeight: 442.52794

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C(=C(C=C1)C(C2=NC3=CC=CC=C3S2)N4CCC(CC4)C(=O)O)OC)OC

Isomeric SMILES

COC1=C(C(=C(C=C1)C(C2=NC3=CC=CC=C3S2)N4CCC(CC4)C(=O)O)OC)OC

InChI

InChI=1S/C23H26N2O5S/c1-28-17-9-8-15(20(29-2)21(17)30-3)19(25-12-10-14(11-13-25)23(26)27)22-24-16-6-4-5-7-18(16)31-22/h4-9,14,19H,10-13H2,1-3H3,(H,26,27)