N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-morpholin-4-yl-3-nitro-benzamide

Systemtic Name: N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-morpholin-4-yl-3-nitro-benzamide Openeye Name: N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-morpholino-3-nitro-benzamide CAS Name: N-[[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]amino]-sulfanylidenemethyl]-4-(4-morpholinyl)-3-nitrobenzamide IUPAC Name: N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide Traditional Name: N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]thiocarbamoyl]-4-morpholino-3-nitro-benzamide Formula: C27H25N5O5S MolecularWeight: 531.5829

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C2=NC3=C(O2)C=CC(=C3)NC(=S)NC(=O)C4=CC(=C(C=C4)N5CCOCC5)[N+](=O)[O-])C

Isomeric SMILES

CC1=C(C=C(C=C1)C2=NC3=C(O2)C=CC(=C3)NC(=S)NC(=O)C4=CC(=C(C=C4)N5CCOCC5)[N+](=O)[O-])C

InChI

InChI=1S/C27H25N5O5S/c1-16-3-4-19(13-17(16)2)26-29-21-15-20(6-8-24(21)37-26)28-27(38)30-25(33)18-5-7-22(23(14-18)32(34)35)31-9-11-36-12-10-31/h3-8,13-15H,9-12H2,1-2H3,(H2,28,30,33,38)