[(2S)-1-oxidanylidene-1-(propylamino)propan-2-yl] 2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate

Systemtic Name: [(2S)-1-oxidanylidene-1-(propylamino)propan-2-yl] 2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate Openeye Name: [(1S)-1-methyl-2-oxo-2-(propylamino)ethyl] 2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate CAS Name: 2-[(1,3-benzothiazol-2-ylthio)methyl]benzoic acid [(2S)-1-oxo-1-(propylamino)propan-2-yl] ester IUPAC Name: [(2S)-1-oxo-1-(propylamino)propan-2-yl] 2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate Traditional Name: 2-[(1,3-benzothiazol-2-ylthio)methyl]benzoic acid [(1S)-2-keto-1-methyl-2-(propylamino)ethyl] ester Formula: C21H22N2O3S2 MolecularWeight: 414.54098

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Descriptors Computed from Structure

Canonical SMILES:

CCCNC(=O)C(C)OC(=O)C1=CC=CC=C1CSC2=NC3=CC=CC=C3S2

Isomeric SMILES

CCCNC(=O)[C@H](C)OC(=O)C1=CC=CC=C1CSC2=NC3=CC=CC=C3S2

InChI

InChI=1S/C21H22N2O3S2/c1-3-12-22-19(24)14(2)26-20(25)16-9-5-4-8-15(16)13-27-21-23-17-10-6-7-11-18(17)28-21/h4-11,14H,3,12-13H2,1-2H3,(H,22,24)/t14-/m0/s1