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

Systemtic Name: N-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-morpholin-4-yl-3-nitro-benzamide Openeye Name: N-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-morpholino-3-nitro-benzamide CAS Name: N-[[[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]amino]-sulfanylidenemethyl]-4-(4-morpholinyl)-3-nitrobenzamide IUPAC Name: N-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide Traditional Name: N-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]thiocarbamoyl]-4-morpholino-3-nitro-benzamide Formula: C29H29N5O5S MolecularWeight: 559.63606

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C29H29N5O5S/c1-29(2,3)20-7-4-18(5-8-20)27-31-22-17-21(9-11-25(22)39-27)30-28(40)32-26(35)19-6-10-23(24(16-19)34(36)37)33-12-14-38-15-13-33/h4-11,16-17H,12-15H2,1-3H3,(H2,30,32,35,40)