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

Systemtic Name: 1-[1,3-benzothiazol-2-yl-(4-ethoxy-3-methoxy-phenyl)methyl]piperidine-4-carboxylic acid Openeye Name: 1-[1,3-benzothiazol-2-yl-(4-ethoxy-3-methoxy-phenyl)methyl]piperidine-4-carboxylic acid CAS Name: 1-[1,3-benzothiazol-2-yl-(4-ethoxy-3-methoxyphenyl)methyl]-4-piperidinecarboxylic acid IUPAC Name: 1-[1,3-benzothiazol-2-yl-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-4-carboxylic acid Traditional Name: 1-[1,3-benzothiazol-2-yl-(4-ethoxy-3-methoxy-phenyl)methyl]isonipecotic acid Formula: C23H26N2O4S MolecularWeight: 426.52854

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=C(C=C1)C(C2=NC3=CC=CC=C3S2)N4CCC(CC4)C(=O)O)OC

Isomeric SMILES

CCOC1=C(C=C(C=C1)C(C2=NC3=CC=CC=C3S2)N4CCC(CC4)C(=O)O)OC

InChI

InChI=1S/C23H26N2O4S/c1-3-29-18-9-8-16(14-19(18)28-2)21(25-12-10-15(11-13-25)23(26)27)22-24-17-6-4-5-7-20(17)30-22/h4-9,14-15,21H,3,10-13H2,1-2H3,(H,26,27)