2-methyl-3-[[2-[tris(bromanyl)methylsulfonyl]-1,3-benzothiazol-5-yl]carbonylamino]propanoic acid

Systemtic Name: 2-methyl-3-[[2-[tris(bromanyl)methylsulfonyl]-1,3-benzothiazol-5-yl]carbonylamino]propanoic acid Openeye Name: 2-methyl-3-[[2-(tribromomethylsulfonyl)-1,3-benzothiazole-5-carbonyl]amino]propanoic acid CAS Name: 2-methyl-3-[[oxo-[2-(tribromomethylsulfonyl)-1,3-benzothiazol-5-yl]methyl]amino]propanoic acid IUPAC Name: 2-methyl-3-[[2-(tribromomethylsulfonyl)-1,3-benzothiazole-5-carbonyl]amino]propanoic acid Traditional Name: 2-methyl-3-[[2-(tribromomethylsulfonyl)-1,3-benzothiazole-5-carbonyl]amino]propionic acid Formula: C13H11Br3N2O5S2 MolecularWeight: 579.07884

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Descriptors Computed from Structure

Canonical SMILES:

CC(CNC(=O)C1=CC2=C(C=C1)SC(=N2)S(=O)(=O)C(Br)(Br)Br)C(=O)O

Isomeric SMILES

CC(CNC(=O)C1=CC2=C(C=C1)SC(=N2)S(=O)(=O)C(Br)(Br)Br)C(=O)O

InChI

InChI=1S/C13H11Br3N2O5S2/c1-6(11(20)21)5-17-10(19)7-2-3-9-8(4-7)18-12(24-9)25(22,23)13(14,15)16/h2-4,6H,5H2,1H3,(H,17,19)(H,20,21)