methyl 2-[(2S)-3-oxidanylidene-1-[2-oxidanylidene-2-[(2-phenylsulfanylphenyl)amino]ethyl]piperazin-1-ium-2-yl]ethanoate

Systemtic Name: methyl 2-[(2S)-3-oxidanylidene-1-[2-oxidanylidene-2-[(2-phenylsulfanylphenyl)amino]ethyl]piperazin-1-ium-2-yl]ethanoate Openeye Name: methyl 2-[(2S)-3-oxo-1-[2-oxo-2-(2-phenylsulfanylanilino)ethyl]piperazin-1-ium-2-yl]acetate CAS Name: 2-[(2S)-3-oxo-1-[2-oxo-2-[2-(phenylthio)anilino]ethyl]-2-piperazin-1-iumyl]acetic acid methyl ester IUPAC Name: methyl 2-[(2S)-3-oxo-1-[2-oxo-2-(2-phenylsulfanylanilino)ethyl]piperazin-1-ium-2-yl]acetate Traditional Name: 2-[(2S)-3-keto-1-[2-keto-2-[2-(phenylthio)anilino]ethyl]piperazin-1-ium-2-yl]acetic acid methyl ester Formula: C21H24N3O4S+ MolecularWeight: 414.49796

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CC1C(=O)NCC[NH+]1CC(=O)NC2=CC=CC=C2SC3=CC=CC=C3

Isomeric SMILES

COC(=O)C[C@H]1C(=O)NCC[NH+]1CC(=O)NC2=CC=CC=C2SC3=CC=CC=C3

InChI

InChI=1S/C21H23N3O4S/c1-28-20(26)13-17-21(27)22-11-12-24(17)14-19(25)23-16-9-5-6-10-18(16)29-15-7-3-2-4-8-15/h2-10,17H,11-14H2,1H3,(H,22,27)(H,23,25)/p+1/t17-/m0/s1