3,5-bis(bromanyl)-2-[[4-(phenoxymethyl)phenyl]carbonylcarbamothioylamino]benzoic acid

Systemtic Name: 3,5-bis(bromanyl)-2-[[4-(phenoxymethyl)phenyl]carbonylcarbamothioylamino]benzoic acid Openeye Name: 3,5-dibromo-2-[[4-(phenoxymethyl)benzoyl]carbamothioylamino]benzoic acid CAS Name: 3,5-dibromo-2-[[[[oxo-[4-(phenoxymethyl)phenyl]methyl]amino]-sulfanylidenemethyl]amino]benzoic acid IUPAC Name: 3,5-dibromo-2-[[4-(phenoxymethyl)benzoyl]carbamothioylamino]benzoic acid Traditional Name: 3,5-dibromo-2-[[4-(phenoxymethyl)benzoyl]thiocarbamoylamino]benzoic acid Formula: C22H16Br2N2O4S MolecularWeight: 564.24644

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)OCC2=CC=C(C=C2)C(=O)NC(=S)NC3=C(C=C(C=C3C(=O)O)Br)Br

Isomeric SMILES

C1=CC=C(C=C1)OCC2=CC=C(C=C2)C(=O)NC(=S)NC3=C(C=C(C=C3C(=O)O)Br)Br

InChI

InChI=1S/C22H16Br2N2O4S/c23-15-10-17(21(28)29)19(18(24)11-15)25-22(31)26-20(27)14-8-6-13(7-9-14)12-30-16-4-2-1-3-5-16/h1-11H,12H2,(H,28,29)(H2,25,26,27,31)