[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxidanylidene-ethyl] 3-phenylsulfanylpropanoate

Systemtic Name: [2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxidanylidene-ethyl] 3-phenylsulfanylpropanoate Openeye Name: [2-[2,5-dimethyl-1-(5-methylisoxazol-3-yl)pyrrol-3-yl]-2-oxo-ethyl] 3-phenylsulfanylpropanoate CAS Name: 3-(phenylthio)propanoic acid [2-[2,5-dimethyl-1-(5-methyl-3-isoxazolyl)-3-pyrrolyl]-2-oxoethyl] ester IUPAC Name: [2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 3-phenylsulfanylpropanoate Traditional Name: 3-(phenylthio)propionic acid [2-[2,5-dimethyl-1-(5-methylisoxazol-3-yl)pyrrol-3-yl]-2-keto-ethyl] ester Formula: C21H22N2O4S MolecularWeight: 398.47538

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1C2=NOC(=C2)C)C)C(=O)COC(=O)CCSC3=CC=CC=C3

Isomeric SMILES

CC1=CC(=C(N1C2=NOC(=C2)C)C)C(=O)COC(=O)CCSC3=CC=CC=C3

InChI

InChI=1S/C21H22N2O4S/c1-14-11-18(16(3)23(14)20-12-15(2)27-22-20)19(24)13-26-21(25)9-10-28-17-7-5-4-6-8-17/h4-8,11-12H,9-10,13H2,1-3H3