1-[1,3-benzothiazol-2-yl-(2-bromanyl-4,5-dimethoxy-phenyl)methyl]piperidine-4-carboxylic acid

Systemtic Name: 1-[1,3-benzothiazol-2-yl-(2-bromanyl-4,5-dimethoxy-phenyl)methyl]piperidine-4-carboxylic acid Openeye Name: 1-[1,3-benzothiazol-2-yl-(2-bromo-4,5-dimethoxy-phenyl)methyl]piperidine-4-carboxylic acid CAS Name: 1-[1,3-benzothiazol-2-yl-(2-bromo-4,5-dimethoxyphenyl)methyl]-4-piperidinecarboxylic acid IUPAC Name: 1-[1,3-benzothiazol-2-yl-(2-bromo-4,5-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid Traditional Name: 1-[1,3-benzothiazol-2-yl-(2-bromo-4,5-dimethoxy-phenyl)methyl]isonipecotic acid Formula: C22H23BrN2O4S MolecularWeight: 491.39802

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H23BrN2O4S/c1-28-17-11-14(15(23)12-18(17)29-2)20(25-9-7-13(8-10-25)22(26)27)21-24-16-5-3-4-6-19(16)30-21/h3-6,11-13,20H,7-10H2,1-2H3,(H,26,27)