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

Systemtic Name: [4-(5-heptyl-1,3,4-thiadiazol-2-yl)phenyl] 3-cyano-2-methyl-hexanoate Openeye Name: [4-(5-heptyl-1,3,4-thiadiazol-2-yl)phenyl] 3-cyano-2-methyl-hexanoate CAS Name: 3-cyano-2-methylhexanoic acid [4-(5-heptyl-1,3,4-thiadiazol-2-yl)phenyl] ester IUPAC Name: [4-(5-heptyl-1,3,4-thiadiazol-2-yl)phenyl] 3-cyano-2-methylhexanoate Traditional Name: 3-cyano-2-methyl-hexanoic acid [4-(5-heptyl-1,3,4-thiadiazol-2-yl)phenyl] ester Formula: C23H31N3O2S MolecularWeight: 413.57614

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C23H31N3O2S/c1-4-6-7-8-9-11-21-25-26-22(29-21)18-12-14-20(15-13-18)28-23(27)17(3)19(16-24)10-5-2/h12-15,17,19H,4-11H2,1-3H3