[(2R)-1-[(4-cyanophenyl)amino]-1-oxidanylidene-propan-2-yl] 3-(1,3-benzothiazol-2-ylsulfanyl)propanoate

Systemtic Name: [(2R)-1-[(4-cyanophenyl)amino]-1-oxidanylidene-propan-2-yl] 3-(1,3-benzothiazol-2-ylsulfanyl)propanoate Openeye Name: [(1R)-2-(4-cyanoanilino)-1-methyl-2-oxo-ethyl] 3-(1,3-benzothiazol-2-ylsulfanyl)propanoate CAS Name: 3-(1,3-benzothiazol-2-ylthio)propanoic acid [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] ester IUPAC Name: [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-ylsulfanyl)propanoate Traditional Name: 3-(1,3-benzothiazol-2-ylthio)propionic acid [(1R)-2-(4-cyanoanilino)-2-keto-1-methyl-ethyl] ester Formula: C20H17N3O3S2 MolecularWeight: 411.49728

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1=CC=C(C=C1)C#N)OC(=O)CCSC2=NC3=CC=CC=C3S2

Isomeric SMILES

C[C@H](C(=O)NC1=CC=C(C=C1)C#N)OC(=O)CCSC2=NC3=CC=CC=C3S2

InChI

InChI=1S/C20H17N3O3S2/c1-13(19(25)22-15-8-6-14(12-21)7-9-15)26-18(24)10-11-27-20-23-16-4-2-3-5-17(16)28-20/h2-9,13H,10-11H2,1H3,(H,22,25)/t13-/m1/s1