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

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

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C(=C1)C(C2=NC3=CC=CC=C3S2)N4CCCC(C4)C(=O)O)Br)OC

Isomeric SMILES

COC1=C(C=C(C(=C1)C(C2=NC3=CC=CC=C3S2)N4CCCC(C4)C(=O)O)Br)OC

InChI

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