aziridin-2-one; 2-ethylsulfanyl-2-methyl-3-(4-phenylpiperazin-1-yl)carbonyl-butanedioic acid

Systemtic Name: aziridin-2-one; 2-ethylsulfanyl-2-methyl-3-(4-phenylpiperazin-1-yl)carbonyl-butanedioic acid Openeye Name: aziridin-2-one; 2-ethylsulfanyl-2-methyl-3-(4-phenylpiperazine-1-carbonyl)butanedioic acid CAS Name: 2-aziridinone; 2-(ethylthio)-2-methyl-3-[oxo-(4-phenyl-1-piperazinyl)methyl]butanedioic acid IUPAC Name: aziridin-2-one; 2-ethylsulfanyl-2-methyl-3-(4-phenylpiperazine-1-carbonyl)butanedioic acid Traditional Name: ethylenimin-2-one; 2-(ethylthio)-2-methyl-3-(4-phenylpiperazine-1-carbonyl)succinic acid Formula: C20H27N3O6S MolecularWeight: 437.50988

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Descriptors Computed from Structure

Canonical SMILES:

CCSC(C)(C(C(=O)N1CCN(CC1)C2=CC=CC=C2)C(=O)O)C(=O)O.C1C(=O)N1

Isomeric SMILES

CCSC(C)(C(C(=O)N1CCN(CC1)C2=CC=CC=C2)C(=O)O)C(=O)O.C1C(=O)N1

InChI

InChI=1S/C18H24N2O5S.C2H3NO/c1-3-26-18(2,17(24)25)14(16(22)23)15(21)20-11-9-19(10-12-20)13-7-5-4-6-8-13;4-2-1-3-2/h4-8,14H,3,9-12H2,1-2H3,(H,22,23)(H,24,25);1H2,(H,3,4)