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

Systemtic Name: 3,5-bis(bromanyl)-2-[2-(4-tert-butylphenoxy)ethanoylcarbamothioylamino]benzoic acid Openeye Name: 3,5-dibromo-2-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]benzoic acid CAS Name: 3,5-dibromo-2-[[[[2-(4-tert-butylphenoxy)-1-oxoethyl]amino]-sulfanylidenemethyl]amino]benzoic acid IUPAC Name: 3,5-dibromo-2-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]benzoic acid Traditional Name: 3,5-dibromo-2-[[2-(4-tert-butylphenoxy)acetyl]thiocarbamoylamino]benzoic acid Formula: C20H20Br2N2O4S MolecularWeight: 544.2568

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H20Br2N2O4S/c1-20(2,3)11-4-6-13(7-5-11)28-10-16(25)23-19(29)24-17-14(18(26)27)8-12(21)9-15(17)22/h4-9H,10H2,1-3H3,(H,26,27)(H2,23,24,25,29)