4-tert-butyl-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-nitro-benzamide

Systemtic Name: 4-tert-butyl-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-nitro-benzamide Openeye Name: 4-tert-butyl-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-nitro-benzamide CAS Name: 4-tert-butyl-N-[5-[(4-cyanophenyl)methylthio]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide IUPAC Name: 4-tert-butyl-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide Traditional Name: 4-tert-butyl-N-[5-[(4-cyanobenzyl)thio]-1,3,4-thiadiazol-2-yl]-3-nitro-benzamide Formula: C21H19N5O3S2 MolecularWeight: 453.53726

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=C(C=C(C=C1)C(=O)NC2=NN=C(S2)SCC3=CC=C(C=C3)C#N)[N+](=O)[O-]

Isomeric SMILES

CC(C)(C)C1=C(C=C(C=C1)C(=O)NC2=NN=C(S2)SCC3=CC=C(C=C3)C#N)[N+](=O)[O-]

InChI

InChI=1S/C21H19N5O3S2/c1-21(2,3)16-9-8-15(10-17(16)26(28)29)18(27)23-19-24-25-20(31-19)30-12-14-6-4-13(11-22)5-7-14/h4-10H,12H2,1-3H3,(H,23,24,27)