[4-(5-heptyl-1,3,4-thiadiazol-2-yl)phenyl] 2-cyano-2,3-dimethyl-butanoate

Systemtic Name: [4-(5-heptyl-1,3,4-thiadiazol-2-yl)phenyl] 2-cyano-2,3-dimethyl-butanoate Openeye Name: [4-(5-heptyl-1,3,4-thiadiazol-2-yl)phenyl] 2-cyano-2,3-dimethyl-butanoate CAS Name: 2-cyano-2,3-dimethylbutanoic acid [4-(5-heptyl-1,3,4-thiadiazol-2-yl)phenyl] ester IUPAC Name: [4-(5-heptyl-1,3,4-thiadiazol-2-yl)phenyl] 2-cyano-2,3-dimethylbutanoate Traditional Name: 2-cyano-2,3-dimethyl-butyric acid [4-(5-heptyl-1,3,4-thiadiazol-2-yl)phenyl] ester Formula: C22H29N3O2S MolecularWeight: 399.54956

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCC1=NN=C(S1)C2=CC=C(C=C2)OC(=O)C(C)(C#N)C(C)C

Isomeric SMILES

CCCCCCCC1=NN=C(S1)C2=CC=C(C=C2)OC(=O)C(C)(C#N)C(C)C

InChI

InChI=1S/C22H29N3O2S/c1-5-6-7-8-9-10-19-24-25-20(28-19)17-11-13-18(14-12-17)27-21(26)22(4,15-23)16(2)3/h11-14,16H,5-10H2,1-4H3