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

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

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=C(C=C1)Br)C(C2=NC3=CC=CC=C3S2)N4CCCC(C4)C(=O)O

Isomeric SMILES

CCOC1=C(C=C(C=C1)Br)C(C2=NC3=CC=CC=C3S2)N4CCCC(C4)C(=O)O

InChI

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