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

Systemtic Name: 3-[4-[5-(3-cyano-4-propan-2-ylsulfanyl-phenyl)-1,2,4-thiadiazol-3-yl]-3-methyl-phenyl]propanoic acid Openeye Name: 3-[4-[5-(3-cyano-4-isopropylsulfanyl-phenyl)-1,2,4-thiadiazol-3-yl]-3-methyl-phenyl]propanoic acid CAS Name: 3-[4-[5-[3-cyano-4-(propan-2-ylthio)phenyl]-1,2,4-thiadiazol-3-yl]-3-methylphenyl]propanoic acid IUPAC Name: 3-[4-[5-(3-cyano-4-propan-2-ylsulfanylphenyl)-1,2,4-thiadiazol-3-yl]-3-methylphenyl]propanoic acid Traditional Name: 3-[4-[5-[3-cyano-4-(isopropylthio)phenyl]-1,2,4-thiadiazol-3-yl]-3-methyl-phenyl]propionic acid Formula: C22H21N3O2S2 MolecularWeight: 423.55104

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)CCC(=O)O)C2=NSC(=N2)C3=CC(=C(C=C3)SC(C)C)C#N

Isomeric SMILES

CC1=C(C=CC(=C1)CCC(=O)O)C2=NSC(=N2)C3=CC(=C(C=C3)SC(C)C)C#N

InChI

InChI=1S/C22H21N3O2S2/c1-13(2)28-19-8-6-16(11-17(19)12-23)22-24-21(25-29-22)18-7-4-15(10-14(18)3)5-9-20(26)27/h4,6-8,10-11,13H,5,9H2,1-3H3,(H,26,27)