(11E)-11-(2-pyrimidin-2-ylsulfanylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylic acid

Systemtic Name: (11E)-11-(2-pyrimidin-2-ylsulfanylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylic acid Openeye Name: (11E)-11-(2-pyrimidin-2-ylsulfanylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylic acid CAS Name: (11E)-11-[2-(2-pyrimidinylthio)ethylidene]-6H-benzo[c][1]benzoxepin-2-carboxylic acid IUPAC Name: (11E)-11-(2-pyrimidin-2-ylsulfanylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylic acid Traditional Name: (11E)-11-[2-(2-pyrimidylthio)ethylidene]-6H-benzo[c][1]benzoxepin-2-carboxylic acid Formula: C21H16N2O3S MolecularWeight: 376.42834

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Descriptors Computed from Structure

Canonical SMILES:

C1C2=CC=CC=C2C(=CCSC3=NC=CC=N3)C4=C(O1)C=CC(=C4)C(=O)O

Isomeric SMILES

C1C2=CC=CC=C2/C(=C\CSC3=NC=CC=N3)/C4=C(O1)C=CC(=C4)C(=O)O

InChI

InChI=1S/C21H16N2O3S/c24-20(25)14-6-7-19-18(12-14)17(8-11-27-21-22-9-3-10-23-21)16-5-2-1-4-15(16)13-26-19/h1-10,12H,11,13H2,(H,24,25)/b17-8+