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

Systemtic Name: 1-[1,3-benzothiazol-2-yl-(2-bromanyl-4,5-dimethoxy-phenyl)methyl]pyrrolidine-2-carboxylic acid Openeye Name: 1-[1,3-benzothiazol-2-yl-(2-bromo-4,5-dimethoxy-phenyl)methyl]pyrrolidine-2-carboxylic acid CAS Name: 1-[1,3-benzothiazol-2-yl-(2-bromo-4,5-dimethoxyphenyl)methyl]-2-pyrrolidinecarboxylic acid IUPAC Name: 1-[1,3-benzothiazol-2-yl-(2-bromo-4,5-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid Traditional Name: 1-[1,3-benzothiazol-2-yl-(2-bromo-4,5-dimethoxy-phenyl)methyl]proline Formula: C21H21BrN2O4S MolecularWeight: 477.37144

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C(=C1)C(C2=NC3=CC=CC=C3S2)N4CCCC4C(=O)O)Br)OC

Isomeric SMILES

COC1=C(C=C(C(=C1)C(C2=NC3=CC=CC=C3S2)N4CCCC4C(=O)O)Br)OC

InChI

InChI=1S/C21H21BrN2O4S/c1-27-16-10-12(13(22)11-17(16)28-2)19(24-9-5-7-15(24)21(25)26)20-23-14-6-3-4-8-18(14)29-20/h3-4,6,8,10-11,15,19H,5,7,9H2,1-2H3,(H,25,26)