3-[(4E)-3-isocyano-4-[[5-(2-methoxycarbonylthiophen-3-yl)furan-2-yl]methylidene]-5-oxidanylidene-pyrazol-1-yl]benzoic acid

Systemtic Name: 3-[(4E)-3-isocyano-4-[[5-(2-methoxycarbonylthiophen-3-yl)furan-2-yl]methylidene]-5-oxidanylidene-pyrazol-1-yl]benzoic acid Openeye Name: 3-[(4E)-3-isocyano-4-[[5-(2-methoxycarbonyl-3-thienyl)-2-furyl]methylene]-5-oxo-pyrazol-1-yl]benzoic acid CAS Name: 3-[(4E)-3-isocyano-4-[[5-(2-methoxycarbonyl-3-thiophenyl)-2-furanyl]methylidene]-5-oxo-1-pyrazolyl]benzoic acid IUPAC Name: 3-[(4E)-3-isocyano-4-[[5-(2-methoxycarbonylthiophen-3-yl)furan-2-yl]methylidene]-5-oxopyrazol-1-yl]benzoic acid Traditional Name: 3-[(4E)-4-[[5-(2-carbomethoxy-3-thienyl)-2-furyl]methylene]-3-isocyano-5-keto-2-pyrazolin-1-yl]benzoic acid Formula: C22H13N3O6S MolecularWeight: 447.42012

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(C=CS1)C2=CC=C(O2)C=C3C(=NN(C3=O)C4=CC=CC(=C4)C(=O)O)[N+]#[C-]

Isomeric SMILES

COC(=O)C1=C(C=CS1)C2=CC=C(O2)/C=C/3\C(=NN(C3=O)C4=CC=CC(=C4)C(=O)O)[N+]#[C-]

InChI

InChI=1S/C22H13N3O6S/c1-23-19-16(20(26)25(24-19)13-5-3-4-12(10-13)21(27)28)11-14-6-7-17(31-14)15-8-9-32-18(15)22(29)30-2/h3-11H,2H3,(H,27,28)/b16-11+