5-bromanyl-2-[2-(4-chloranyl-3-methyl-phenoxy)ethanoylcarbamothioylamino]benzoic acid

Systemtic Name: 5-bromanyl-2-[2-(4-chloranyl-3-methyl-phenoxy)ethanoylcarbamothioylamino]benzoic acid Openeye Name: 5-bromo-2-[[2-(4-chloro-3-methyl-phenoxy)acetyl]carbamothioylamino]benzoic acid CAS Name: 5-bromo-2-[[[[2-(4-chloro-3-methylphenoxy)-1-oxoethyl]amino]-sulfanylidenemethyl]amino]benzoic acid IUPAC Name: 5-bromo-2-[[2-(4-chloro-3-methylphenoxy)acetyl]carbamothioylamino]benzoic acid Traditional Name: 5-bromo-2-[[2-(4-chloro-3-methyl-phenoxy)acetyl]thiocarbamoylamino]benzoic acid Formula: C17H14BrClN2O4S MolecularWeight: 457.72606

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)OCC(=O)NC(=S)NC2=C(C=C(C=C2)Br)C(=O)O)Cl

Isomeric SMILES

CC1=C(C=CC(=C1)OCC(=O)NC(=S)NC2=C(C=C(C=C2)Br)C(=O)O)Cl

InChI

InChI=1S/C17H14BrClN2O4S/c1-9-6-11(3-4-13(9)19)25-8-15(22)21-17(26)20-14-5-2-10(18)7-12(14)16(23)24/h2-7H,8H2,1H3,(H,23,24)(H2,20,21,22,26)