3,5-bis(bromanyl)-2-[2-(2,4-dimethylphenoxy)ethanoylcarbamothioylamino]benzoic acid

Systemtic Name: 3,5-bis(bromanyl)-2-[2-(2,4-dimethylphenoxy)ethanoylcarbamothioylamino]benzoic acid Openeye Name: 3,5-dibromo-2-[[2-(2,4-dimethylphenoxy)acetyl]carbamothioylamino]benzoic acid CAS Name: 3,5-dibromo-2-[[[[2-(2,4-dimethylphenoxy)-1-oxoethyl]amino]-sulfanylidenemethyl]amino]benzoic acid IUPAC Name: 3,5-dibromo-2-[[2-(2,4-dimethylphenoxy)acetyl]carbamothioylamino]benzoic acid Traditional Name: 3,5-dibromo-2-[[2-(2,4-dimethylphenoxy)acetyl]thiocarbamoylamino]benzoic acid Formula: C18H16Br2N2O4S MolecularWeight: 516.20364

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)OCC(=O)NC(=S)NC2=C(C=C(C=C2C(=O)O)Br)Br)C

Isomeric SMILES

CC1=CC(=C(C=C1)OCC(=O)NC(=S)NC2=C(C=C(C=C2C(=O)O)Br)Br)C

InChI

InChI=1S/C18H16Br2N2O4S/c1-9-3-4-14(10(2)5-9)26-8-15(23)21-18(27)22-16-12(17(24)25)6-11(19)7-13(16)20/h3-7H,8H2,1-2H3,(H,24,25)(H2,21,22,23,27)