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

Systemtic Name: 1-[1,3-benzothiazol-2-yl-(5-bromanyl-2-ethoxy-phenyl)methyl]piperidine-2-carboxylic acid Openeye Name: 1-[1,3-benzothiazol-2-yl-(5-bromo-2-ethoxy-phenyl)methyl]piperidine-2-carboxylic acid CAS Name: 1-[1,3-benzothiazol-2-yl-(5-bromo-2-ethoxyphenyl)methyl]-2-piperidinecarboxylic acid IUPAC Name: 1-[1,3-benzothiazol-2-yl-(5-bromo-2-ethoxyphenyl)methyl]piperidine-2-carboxylic acid Traditional Name: 1-[1,3-benzothiazol-2-yl-(5-bromo-2-ethoxy-phenyl)methyl]pipecolinic 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)N4CCCCC4C(=O)O

Isomeric SMILES

CCOC1=C(C=C(C=C1)Br)C(C2=NC3=CC=CC=C3S2)N4CCCCC4C(=O)O

InChI

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