N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-morpholin-4-yl-3-nitro-benzamide

Systemtic Name: N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-morpholin-4-yl-3-nitro-benzamide Openeye Name: 4-morpholino-3-nitro-N-[5-(p-tolylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide CAS Name: N-[5-[(4-methylphenyl)methylthio]-1,3,4-thiadiazol-2-yl]-4-(4-morpholinyl)-3-nitrobenzamide IUPAC Name: N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-morpholin-4-yl-3-nitrobenzamide Traditional Name: N-[5-[(4-methylbenzyl)thio]-1,3,4-thiadiazol-2-yl]-4-morpholino-3-nitro-benzamide Formula: C21H21N5O4S2 MolecularWeight: 471.55254

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)CSC2=NN=C(S2)NC(=O)C3=CC(=C(C=C3)N4CCOCC4)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)CSC2=NN=C(S2)NC(=O)C3=CC(=C(C=C3)N4CCOCC4)[N+](=O)[O-]

InChI

InChI=1S/C21H21N5O4S2/c1-14-2-4-15(5-3-14)13-31-21-24-23-20(32-21)22-19(27)16-6-7-17(18(12-16)26(28)29)25-8-10-30-11-9-25/h2-7,12H,8-11,13H2,1H3,(H,22,23,27)