[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxidanylidene-propyl] 2-chloranyl-5-methylsulfonyl-benzoate

Systemtic Name: [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxidanylidene-propyl] 2-chloranyl-5-methylsulfonyl-benzoate Openeye Name: [(3R)-3-cyano-3-(4-methylthiazol-2-yl)-2-oxo-propyl] 2-chloro-5-methylsulfonyl-benzoate CAS Name: 2-chloro-5-methylsulfonylbenzoic acid [(3R)-3-cyano-3-(4-methyl-2-thiazolyl)-2-oxopropyl] ester IUPAC Name: [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-chloro-5-methylsulfonylbenzoate Traditional Name: 2-chloro-5-mesyl-benzoic acid [(3R)-3-cyano-2-keto-3-(4-methylthiazol-2-yl)propyl] ester Formula: C16H13ClN2O5S2 MolecularWeight: 412.86782

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CSC(=N1)C(C#N)C(=O)COC(=O)C2=C(C=CC(=C2)S(=O)(=O)C)Cl

Isomeric SMILES

CC1=CSC(=N1)[C@H](C#N)C(=O)COC(=O)C2=C(C=CC(=C2)S(=O)(=O)C)Cl

InChI

InChI=1S/C16H13ClN2O5S2/c1-9-8-25-15(19-9)12(6-18)14(20)7-24-16(21)11-5-10(26(2,22)23)3-4-13(11)17/h3-5,8,12H,7H2,1-2H3/t12-/m1/s1