N-[[(3E)-3-(5-ethyl-3H-1,3-benzoxazol-2-ylidene)-4-oxidanylidene-cyclohexa-1,5-dien-1-yl]carbamothioyl]-2-morpholin-4-yl-5-nitro-benzamide

Systemtic Name: N-[[(3E)-3-(5-ethyl-3H-1,3-benzoxazol-2-ylidene)-4-oxidanylidene-cyclohexa-1,5-dien-1-yl]carbamothioyl]-2-morpholin-4-yl-5-nitro-benzamide Openeye Name: N-[[(3E)-3-(5-ethyl-3H-1,3-benzoxazol-2-ylidene)-4-oxo-cyclohexa-1,5-dien-1-yl]carbamothioyl]-2-morpholino-5-nitro-benzamide CAS Name: N-[[[(3E)-3-(5-ethyl-3H-1,3-benzoxazol-2-ylidene)-4-oxo-1-cyclohexa-1,5-dienyl]amino]-sulfanylidenemethyl]-2-(4-morpholinyl)-5-nitrobenzamide IUPAC Name: N-[[(3E)-3-(5-ethyl-3H-1,3-benzoxazol-2-ylidene)-4-oxocyclohexa-1,5-dien-1-yl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide Traditional Name: N-[[(3E)-3-(5-ethyl-3H-1,3-benzoxazol-2-ylidene)-4-keto-cyclohexa-1,5-dien-1-yl]thiocarbamoyl]-2-morpholino-5-nitro-benzamide Formula: C27H25N5O6S MolecularWeight: 547.5823

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC2=C(C=C1)OC(=C3C=C(C=CC3=O)NC(=S)NC(=O)C4=C(C=CC(=C4)[N+](=O)[O-])N5CCOCC5)N2

Isomeric SMILES

CCC1=CC2=C(C=C1)O/C(=C/3\C=C(C=CC3=O)NC(=S)NC(=O)C4=C(C=CC(=C4)[N+](=O)[O-])N5CCOCC5)/N2

InChI

InChI=1S/C27H25N5O6S/c1-2-16-3-8-24-21(13-16)29-26(38-24)20-14-17(4-7-23(20)33)28-27(39)30-25(34)19-15-18(32(35)36)5-6-22(19)31-9-11-37-12-10-31/h3-8,13-15,29H,2,9-12H2,1H3,(H2,28,30,34,39)/b26-20+