[4-[5-(4-octoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl] 2-methylbutanoate

Systemtic Name: [4-[5-(4-octoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl] 2-methylbutanoate Openeye Name: [4-[5-(4-octoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl] 2-methylbutanoate CAS Name: 2-methylbutanoic acid [4-[5-(4-octoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl] ester IUPAC Name: [4-[5-(4-octoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl] 2-methylbutanoate Traditional Name: 2-methylbutyric acid [4-[5-(4-octoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl] ester Formula: C27H34N2O3S MolecularWeight: 466.63546

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCOC1=CC=C(C=C1)C2=NN=C(S2)C3=CC=C(C=C3)OC(=O)C(C)CC

Isomeric SMILES

CCCCCCCCOC1=CC=C(C=C1)C2=NN=C(S2)C3=CC=C(C=C3)OC(=O)C(C)CC

InChI

InChI=1S/C27H34N2O3S/c1-4-6-7-8-9-10-19-31-23-15-11-21(12-16-23)25-28-29-26(33-25)22-13-17-24(18-14-22)32-27(30)20(3)5-2/h11-18,20H,4-10,19H2,1-3H3