3-[2-[2,4-bis(bromanyl)-6-methyl-phenoxy]ethanoylcarbamothioylamino]-4-chloranyl-benzoic acid

Systemtic Name: 3-[2-[2,4-bis(bromanyl)-6-methyl-phenoxy]ethanoylcarbamothioylamino]-4-chloranyl-benzoic acid Openeye Name: 4-chloro-3-[[2-(2,4-dibromo-6-methyl-phenoxy)acetyl]carbamothioylamino]benzoic acid CAS Name: 4-chloro-3-[[[[2-(2,4-dibromo-6-methylphenoxy)-1-oxoethyl]amino]-sulfanylidenemethyl]amino]benzoic acid IUPAC Name: 4-chloro-3-[[2-(2,4-dibromo-6-methylphenoxy)acetyl]carbamothioylamino]benzoic acid Traditional Name: 4-chloro-3-[[2-(2,4-dibromo-6-methyl-phenoxy)acetyl]thiocarbamoylamino]benzoic acid Formula: C17H13Br2ClN2O4S MolecularWeight: 536.62212

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H13Br2ClN2O4S/c1-8-4-10(18)6-11(19)15(8)26-7-14(23)22-17(27)21-13-5-9(16(24)25)2-3-12(13)20/h2-6H,7H2,1H3,(H,24,25)(H2,21,22,23,27)