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

Systemtic Name: 2-morpholin-4-yl-5-nitro-N-[[(3E)-4-oxidanylidene-3-(5-propan-2-yl-3H-1,3-benzoxazol-2-ylidene)cyclohexa-1,5-dien-1-yl]carbamothioyl]benzamide Openeye Name: N-[[(3E)-3-(5-isopropyl-3H-1,3-benzoxazol-2-ylidene)-4-oxo-cyclohexa-1,5-dien-1-yl]carbamothioyl]-2-morpholino-5-nitro-benzamide CAS Name: 2-(4-morpholinyl)-5-nitro-N-[[[(3E)-4-oxo-3-(5-propan-2-yl-3H-1,3-benzoxazol-2-ylidene)-1-cyclohexa-1,5-dienyl]amino]-sulfanylidenemethyl]benzamide IUPAC Name: 2-morpholin-4-yl-5-nitro-N-[[(3E)-4-oxo-3-(5-propan-2-yl-3H-1,3-benzoxazol-2-ylidene)cyclohexa-1,5-dien-1-yl]carbamothioyl]benzamide Traditional Name: N-[[(3E)-3-(5-isopropyl-3H-1,3-benzoxazol-2-ylidene)-4-keto-cyclohexa-1,5-dien-1-yl]thiocarbamoyl]-2-morpholino-5-nitro-benzamide Formula: C28H27N5O6S MolecularWeight: 561.60888

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1=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

CC(C)C1=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/C28H27N5O6S/c1-16(2)17-3-8-25-22(13-17)30-27(39-25)21-14-18(4-7-24(21)34)29-28(40)31-26(35)20-15-19(33(36)37)5-6-23(20)32-9-11-38-12-10-32/h3-8,13-16,30H,9-12H2,1-2H3,(H2,29,31,35,40)/b27-21+