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

Systemtic Name: 3,5-bis(bromanyl)-2-[(4-methoxy-3-nitro-phenyl)carbonylcarbamothioylamino]benzoic acid Openeye Name: 3,5-dibromo-2-[(4-methoxy-3-nitro-benzoyl)carbamothioylamino]benzoic acid CAS Name: 3,5-dibromo-2-[[[[(4-methoxy-3-nitrophenyl)-oxomethyl]amino]-sulfanylidenemethyl]amino]benzoic acid IUPAC Name: 3,5-dibromo-2-[(4-methoxy-3-nitrobenzoyl)carbamothioylamino]benzoic acid Traditional Name: 3,5-dibromo-2-[(4-methoxy-3-nitro-benzoyl)thiocarbamoylamino]benzoic acid Formula: C16H11Br2N3O6S MolecularWeight: 533.14804

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C(=O)NC(=S)NC2=C(C=C(C=C2C(=O)O)Br)Br)[N+](=O)[O-]

Isomeric SMILES

COC1=C(C=C(C=C1)C(=O)NC(=S)NC2=C(C=C(C=C2C(=O)O)Br)Br)[N+](=O)[O-]

InChI

InChI=1S/C16H11Br2N3O6S/c1-27-12-3-2-7(4-11(12)21(25)26)14(22)20-16(28)19-13-9(15(23)24)5-8(17)6-10(13)18/h2-6H,1H3,(H,23,24)(H2,19,20,22,28)