(E)-but-2-enedioic acid; (4-octylpiperazin-1-yl)-(2-pyridin-3-yl-1,3-thiazolidin-4-yl)methanone

Systemtic Name: (E)-but-2-enedioic acid; (4-octylpiperazin-1-yl)-(2-pyridin-3-yl-1,3-thiazolidin-4-yl)methanone Openeye Name: fumaric acid; (4-octylpiperazin-1-yl)-[2-(3-pyridyl)thiazolidin-4-yl]methanone CAS Name: (E)-2-butenedioic acid; (4-octyl-1-piperazinyl)-[2-(3-pyridinyl)-4-thiazolidinyl]methanone IUPAC Name: (E)-but-2-enedioic acid; (4-octylpiperazin-1-yl)-(2-pyridin-3-yl-1,3-thiazolidin-4-yl)methanone Traditional Name: fumaric acid; (4-octylpiperazino)-[2-(3-pyridyl)thiazolidin-4-yl]methanone Formula: C25H38N4O5S MolecularWeight: 506.65802

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCN1CCN(CC1)C(=O)C2CSC(N2)C3=CN=CC=C3.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CCCCCCCCN1CCN(CC1)C(=O)C2CSC(N2)C3=CN=CC=C3.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C21H34N4OS.C4H4O4/c1-2-3-4-5-6-7-11-24-12-14-25(15-13-24)21(26)19-17-27-20(23-19)18-9-8-10-22-16-18;5-3(6)1-2-4(7)8/h8-10,16,19-20,23H,2-7,11-15,17H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+