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

Systemtic Name: methyl 2-[(2S)-1-[2-[(2-methylsulfanylphenyl)amino]-2-oxidanylidene-ethyl]-3-oxidanylidene-piperazin-1-ium-2-yl]ethanoate Openeye Name: methyl 2-[(2S)-1-[2-(2-methylsulfanylanilino)-2-oxo-ethyl]-3-oxo-piperazin-1-ium-2-yl]acetate CAS Name: 2-[(2S)-1-[2-[2-(methylthio)anilino]-2-oxoethyl]-3-oxo-2-piperazin-1-iumyl]acetic acid methyl ester IUPAC Name: methyl 2-[(2S)-1-[2-(2-methylsulfanylanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate Traditional Name: 2-[(2S)-3-keto-1-[2-keto-2-[2-(methylthio)anilino]ethyl]piperazin-1-ium-2-yl]acetic acid methyl ester Formula: C16H22N3O4S+ MolecularWeight: 352.42858

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CC1C(=O)NCC[NH+]1CC(=O)NC2=CC=CC=C2SC

Isomeric SMILES

COC(=O)C[C@H]1C(=O)NCC[NH+]1CC(=O)NC2=CC=CC=C2SC

InChI

InChI=1S/C16H21N3O4S/c1-23-15(21)9-12-16(22)17-7-8-19(12)10-14(20)18-11-5-3-4-6-13(11)24-2/h3-6,12H,7-10H2,1-2H3,(H,17,22)(H,18,20)/p+1/t12-/m0/s1