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

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

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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