(E)-but-2-enedioate; [3-(4-chlorophenyl)sulfanylazetidin-1-yl]-(4-methylpiperazin-1-yl)methanone

Systemtic Name: (E)-but-2-enedioate; [3-(4-chlorophenyl)sulfanylazetidin-1-yl]-(4-methylpiperazin-1-yl)methanone Openeye Name: (E)-but-2-enedioate; [3-(4-chlorophenyl)sulfanylazetidin-1-yl]-(4-methylpiperazin-1-yl)methanone CAS Name: (E)-2-butenedioate; [3-[(4-chlorophenyl)thio]-1-azetidinyl]-(4-methyl-1-piperazinyl)methanone IUPAC Name: (E)-but-2-enedioate; [3-(4-chlorophenyl)sulfanylazetidin-1-yl]-(4-methylpiperazin-1-yl)methanone Traditional Name: [3-[(4-chlorophenyl)thio]azetidin-1-yl]-(4-methylpiperazino)methanone fumarate Formula: C19H22ClN3O5S-2 MolecularWeight: 439.91308

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Descriptors Computed from Structure

Canonical SMILES:

CN1CCN(CC1)C(=O)N2CC(C2)SC3=CC=C(C=C3)Cl.C(=CC(=O)[O-])C(=O)[O-]

Isomeric SMILES

CN1CCN(CC1)C(=O)N2CC(C2)SC3=CC=C(C=C3)Cl.C(=C/C(=O)[O-])\C(=O)[O-]

InChI

InChI=1S/C15H20ClN3OS.C4H4O4/c1-17-6-8-18(9-7-17)15(20)19-10-14(11-19)21-13-4-2-12(16)3-5-13;5-3(6)1-2-4(7)8/h2-5,14H,6-11H2,1H3;1-2H,(H,5,6)(H,7,8)/p-2/b;2-1+