[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxidanylidene-propyl] 3-nitro-4-pyrrolidin-1-yl-benzoate

Systemtic Name: [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxidanylidene-propyl] 3-nitro-4-pyrrolidin-1-yl-benzoate Openeye Name: [(3R)-3-cyano-3-(4-methylthiazol-2-yl)-2-oxo-propyl] 3-nitro-4-pyrrolidin-1-yl-benzoate CAS Name: 3-nitro-4-(1-pyrrolidinyl)benzoic 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] 3-nitro-4-pyrrolidin-1-ylbenzoate Traditional Name: 3-nitro-4-pyrrolidino-benzoic acid [(3R)-3-cyano-2-keto-3-(4-methylthiazol-2-yl)propyl] ester Formula: C19H18N4O5S MolecularWeight: 414.43502

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CSC(=N1)C(C#N)C(=O)COC(=O)C2=CC(=C(C=C2)N3CCCC3)[N+](=O)[O-]

Isomeric SMILES

CC1=CSC(=N1)[C@H](C#N)C(=O)COC(=O)C2=CC(=C(C=C2)N3CCCC3)[N+](=O)[O-]

InChI

InChI=1S/C19H18N4O5S/c1-12-11-29-18(21-12)14(9-20)17(24)10-28-19(25)13-4-5-15(16(8-13)23(26)27)22-6-2-3-7-22/h4-5,8,11,14H,2-3,6-7,10H2,1H3/t14-/m1/s1