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

Systemtic Name: 1-[1,3-benzothiazol-2-yl-(5-bromanyl-2-ethoxy-phenyl)methyl]pyrrolidine-2-carboxylic acid Openeye Name: 1-[1,3-benzothiazol-2-yl-(5-bromo-2-ethoxy-phenyl)methyl]pyrrolidine-2-carboxylic acid CAS Name: 1-[1,3-benzothiazol-2-yl-(5-bromo-2-ethoxyphenyl)methyl]-2-pyrrolidinecarboxylic acid IUPAC Name: 1-[1,3-benzothiazol-2-yl-(5-bromo-2-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid Traditional Name: 1-[1,3-benzothiazol-2-yl-(5-bromo-2-ethoxy-phenyl)methyl]proline Formula: C21H21BrN2O3S MolecularWeight: 461.37204

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=C(C=C1)Br)C(C2=NC3=CC=CC=C3S2)N4CCCC4C(=O)O

Isomeric SMILES

CCOC1=C(C=C(C=C1)Br)C(C2=NC3=CC=CC=C3S2)N4CCCC4C(=O)O

InChI

InChI=1S/C21H21BrN2O3S/c1-2-27-17-10-9-13(22)12-14(17)19(24-11-5-7-16(24)21(25)26)20-23-15-6-3-4-8-18(15)28-20/h3-4,6,8-10,12,16,19H,2,5,7,11H2,1H3,(H,25,26)