3-[[(3-bromanyl-5-nitro-6-oxidanylidene-cyclohexa-2,4-dien-1-ylidene)methylamino]carbamothioylamino]benzoic acid

Systemtic Name: 3-[[(3-bromanyl-5-nitro-6-oxidanylidene-cyclohexa-2,4-dien-1-ylidene)methylamino]carbamothioylamino]benzoic acid Openeye Name: 3-[[(3-bromo-5-nitro-6-oxo-cyclohexa-2,4-dien-1-ylidene)methylamino]carbamothioylamino]benzoic acid CAS Name: 3-[[[(3-bromo-5-nitro-6-oxo-1-cyclohexa-2,4-dienylidene)methylhydrazo]-sulfanylidenemethyl]amino]benzoic acid IUPAC Name: 3-[[(3-bromo-5-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]carbamothioylamino]benzoic acid Traditional Name: 3-[[(3-bromo-6-keto-5-nitro-cyclohexa-2,4-dien-1-ylidene)methylamino]thiocarbamoylamino]benzoic acid Formula: C15H11BrN4O5S MolecularWeight: 439.24064

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)NC(=S)NNC=C2C=C(C=C(C2=O)[N+](=O)[O-])Br)C(=O)O

Isomeric SMILES

C1=CC(=CC(=C1)NC(=S)NNC=C2C=C(C=C(C2=O)[N+](=O)[O-])Br)C(=O)O

InChI

InChI=1S/C15H11BrN4O5S/c16-10-4-9(13(21)12(6-10)20(24)25)7-17-19-15(26)18-11-3-1-2-8(5-11)14(22)23/h1-7,17H,(H,22,23)(H2,18,19,26)