3-[4-[5-(3-cyano-4-propoxy-phenyl)-1,3,4-thiadiazol-2-yl]-3-methyl-phenyl]propanoic acid

Systemtic Name: 3-[4-[5-(3-cyano-4-propoxy-phenyl)-1,3,4-thiadiazol-2-yl]-3-methyl-phenyl]propanoic acid Openeye Name: 3-[4-[5-(3-cyano-4-propoxy-phenyl)-1,3,4-thiadiazol-2-yl]-3-methyl-phenyl]propanoic acid CAS Name: 3-[4-[5-(3-cyano-4-propoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylphenyl]propanoic acid IUPAC Name: 3-[4-[5-(3-cyano-4-propoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylphenyl]propanoic acid Traditional Name: 3-[4-[5-(3-cyano-4-propoxy-phenyl)-1,3,4-thiadiazol-2-yl]-3-methyl-phenyl]propionic acid Formula: C22H21N3O3S MolecularWeight: 407.48544

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Descriptors Computed from Structure

Canonical SMILES:

CCCOC1=C(C=C(C=C1)C2=NN=C(S2)C3=C(C=C(C=C3)CCC(=O)O)C)C#N

Isomeric SMILES

CCCOC1=C(C=C(C=C1)C2=NN=C(S2)C3=C(C=C(C=C3)CCC(=O)O)C)C#N

InChI

InChI=1S/C22H21N3O3S/c1-3-10-28-19-8-6-16(12-17(19)13-23)21-24-25-22(29-21)18-7-4-15(11-14(18)2)5-9-20(26)27/h4,6-8,11-12H,3,5,9-10H2,1-2H3,(H,26,27)