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

Systemtic Name: 1-[1,3-benzothiazol-2-yl-(5-bromanyl-2-methoxy-phenyl)methyl]piperidine-4-carboxylic acid Openeye Name: 1-[1,3-benzothiazol-2-yl-(5-bromo-2-methoxy-phenyl)methyl]piperidine-4-carboxylic acid CAS Name: 1-[1,3-benzothiazol-2-yl-(5-bromo-2-methoxyphenyl)methyl]-4-piperidinecarboxylic acid IUPAC Name: 1-[1,3-benzothiazol-2-yl-(5-bromo-2-methoxyphenyl)methyl]piperidine-4-carboxylic acid Traditional Name: 1-[1,3-benzothiazol-2-yl-(5-bromo-2-methoxy-phenyl)methyl]isonipecotic acid Formula: C21H21BrN2O3S MolecularWeight: 461.37204

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H21BrN2O3S/c1-27-17-7-6-14(22)12-15(17)19(24-10-8-13(9-11-24)21(25)26)20-23-16-4-2-3-5-18(16)28-20/h2-7,12-13,19H,8-11H2,1H3,(H,25,26)