2-[2-[2,4-bis(bromanyl)-6-methyl-phenoxy]ethanoylcarbamothioylamino]-5-bromanyl-benzoic acid

Systemtic Name: 2-[2-[2,4-bis(bromanyl)-6-methyl-phenoxy]ethanoylcarbamothioylamino]-5-bromanyl-benzoic acid Openeye Name: 5-bromo-2-[[2-(2,4-dibromo-6-methyl-phenoxy)acetyl]carbamothioylamino]benzoic acid CAS Name: 5-bromo-2-[[[[2-(2,4-dibromo-6-methylphenoxy)-1-oxoethyl]amino]-sulfanylidenemethyl]amino]benzoic acid IUPAC Name: 5-bromo-2-[[2-(2,4-dibromo-6-methylphenoxy)acetyl]carbamothioylamino]benzoic acid Traditional Name: 5-bromo-2-[[2-(2,4-dibromo-6-methyl-phenoxy)acetyl]thiocarbamoylamino]benzoic acid Formula: C17H13Br3N2O4S MolecularWeight: 581.07312

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1OCC(=O)NC(=S)NC2=C(C=C(C=C2)Br)C(=O)O)Br)Br

Isomeric SMILES

CC1=CC(=CC(=C1OCC(=O)NC(=S)NC2=C(C=C(C=C2)Br)C(=O)O)Br)Br

InChI

InChI=1S/C17H13Br3N2O4S/c1-8-4-10(19)6-12(20)15(8)26-7-14(23)22-17(27)21-13-3-2-9(18)5-11(13)16(24)25/h2-6H,7H2,1H3,(H,24,25)(H2,21,22,23,27)