[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxidanylidene-propyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate

Systemtic Name: [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxidanylidene-propyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate Openeye Name: [(3S)-3-cyano-3-(4-methylthiazol-2-yl)-2-oxo-propyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate CAS Name: 4-(2,5-dimethyl-1-pyrrolyl)benzoic acid [(3S)-3-cyano-3-(4-methyl-2-thiazolyl)-2-oxopropyl] ester IUPAC Name: [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate Traditional Name: 4-(2,5-dimethylpyrrol-1-yl)benzoic acid [(3S)-3-cyano-2-keto-3-(4-methylthiazol-2-yl)propyl] ester Formula: C21H19N3O3S MolecularWeight: 393.45886

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(N1C2=CC=C(C=C2)C(=O)OCC(=O)C(C#N)C3=NC(=CS3)C)C

Isomeric SMILES

CC1=CC=C(N1C2=CC=C(C=C2)C(=O)OCC(=O)[C@H](C#N)C3=NC(=CS3)C)C

InChI

InChI=1S/C21H19N3O3S/c1-13-12-28-20(23-13)18(10-22)19(25)11-27-21(26)16-6-8-17(9-7-16)24-14(2)4-5-15(24)3/h4-9,12,18H,11H2,1-3H3/t18-/m0/s1