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

Systemtic Name: 1-[1,3-benzothiazol-2-yl-(5-bromanyl-2-ethoxy-phenyl)methyl]piperidine-4-carboxylic acid Openeye Name: 1-[1,3-benzothiazol-2-yl-(5-bromo-2-ethoxy-phenyl)methyl]piperidine-4-carboxylic acid CAS Name: 1-[1,3-benzothiazol-2-yl-(5-bromo-2-ethoxyphenyl)methyl]-4-piperidinecarboxylic acid IUPAC Name: 1-[1,3-benzothiazol-2-yl-(5-bromo-2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid Traditional Name: 1-[1,3-benzothiazol-2-yl-(5-bromo-2-ethoxy-phenyl)methyl]isonipecotic acid Formula: C22H23BrN2O3S MolecularWeight: 475.39862

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H23BrN2O3S/c1-2-28-18-8-7-15(23)13-16(18)20(25-11-9-14(10-12-25)22(26)27)21-24-17-5-3-4-6-19(17)29-21/h3-8,13-14,20H,2,9-12H2,1H3,(H,26,27)