[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxidanylidene-propyl] 6-chloranyl-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate

Systemtic Name: [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxidanylidene-propyl] 6-chloranyl-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate Openeye Name: [(3R)-3-cyano-3-(4-methylthiazol-2-yl)-2-oxo-propyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate CAS Name: 6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-carboxylic 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] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate Traditional Name: 6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-carboxylic acid [(3R)-3-cyano-2-keto-3-(4-methylthiazol-2-yl)propyl] ester Formula: C18H15ClN2O5S MolecularWeight: 406.8401

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CSC(=N1)C(C#N)C(=O)COC(=O)C2=CC3=C(C(=C2)Cl)OCCCO3

Isomeric SMILES

CC1=CSC(=N1)[C@H](C#N)C(=O)COC(=O)C2=CC3=C(C(=C2)Cl)OCCCO3

InChI

InChI=1S/C18H15ClN2O5S/c1-10-9-27-17(21-10)12(7-20)14(22)8-26-18(23)11-5-13(19)16-15(6-11)24-3-2-4-25-16/h5-6,9,12H,2-4,8H2,1H3/t12-/m1/s1