[2-[[(1R)-1-cyano-1-cyclopropyl-ethyl]amino]-2-oxidanylidene-ethyl] 2-(1,3-benzothiazol-2-yl)benzoate

Systemtic Name: [2-[[(1R)-1-cyano-1-cyclopropyl-ethyl]amino]-2-oxidanylidene-ethyl] 2-(1,3-benzothiazol-2-yl)benzoate Openeye Name: [2-[[(1R)-1-cyano-1-cyclopropyl-ethyl]amino]-2-oxo-ethyl] 2-(1,3-benzothiazol-2-yl)benzoate CAS Name: 2-(1,3-benzothiazol-2-yl)benzoic acid [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] ester IUPAC Name: [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate Traditional Name: 2-(1,3-benzothiazol-2-yl)benzoic acid [2-[[(1R)-1-cyano-1-cyclopropyl-ethyl]amino]-2-keto-ethyl] ester Formula: C22H19N3O3S MolecularWeight: 405.46956

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Descriptors Computed from Structure

Canonical SMILES:

CC(C#N)(C1CC1)NC(=O)COC(=O)C2=CC=CC=C2C3=NC4=CC=CC=C4S3

Isomeric SMILES

C[C@](C#N)(C1CC1)NC(=O)COC(=O)C2=CC=CC=C2C3=NC4=CC=CC=C4S3

InChI

InChI=1S/C22H19N3O3S/c1-22(13-23,14-10-11-14)25-19(26)12-28-21(27)16-7-3-2-6-15(16)20-24-17-8-4-5-9-18(17)29-20/h2-9,14H,10-12H2,1H3,(H,25,26)/t22-/m0/s1