bis((5Z)-5-[[6-[methyl(2-phenylethyl)amino]-2-[4-(4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione);(5Z)-5-[[6-[methyl(2-phenylethyl)amino]-2-pyridinyl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(4-methylphenyl)piperazin-1-yl]-4-pyridinyl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[6-[4-(4-methylphenyl)piperazin-1-yl]-2-pyridinyl]methylidene]thiolane-2,4-dione

C116H119N21O10S5 — CID 161381391

About bis((5Z)-5-[[6-[methyl(2-phenylethyl)amino]-2-[4-(4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione);(5Z)-5-[[6-[methyl(2-phenylethyl)amino]-2-pyridinyl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(4-methylphenyl)piperazin-1-yl]-4-pyridinyl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[6-[4-(4-methylphenyl)piperazin-1-yl]-2-pyridinyl]methylidene]thiolane-2,4-dione

bis((5Z)-5-[[6-[methyl(2-phenylethyl)amino]-2-[4-(4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione);(5Z)-5-[[6-[methyl(2-phenylethyl)amino]-2-pyridinyl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(4-methylphenyl)piperazin-1-yl]-4-pyridinyl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[6-[4-(4-methylphenyl)piperazin-1-yl]-2-pyridinyl]methylidene]thiolane-2,4-dione (PubChem CID 161381391) has the molecular formula C116H119N21O10S5 and a molecular weight of 2127.70 g/mol. Its IUPAC name is bis((5Z)-5-[[6-[methyl(2-phenylethyl)amino]-2-[4-(4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione);(5Z)-5-[[6-[methyl(2-phenylethyl)amino]-2-pyridinyl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(4-methylphenyl)piperazin-1-yl]-4-pyridinyl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[6-[4-(4-methylphenyl)piperazin-1-yl]-2-pyridinyl]methylidene]thiolane-2,4-dione.

Molecular Properties

• Compound Name: bis((5Z)-5-[[6-[methyl(2-phenylethyl)amino]-2-[4-(4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione);(5Z)-5-[[6-[methyl(2-phenylethyl)amino]-2-pyridinyl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(4-methylphenyl)piperazin-1-yl]-4-pyridinyl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[6-[4-(4-methylphenyl)piperazin-1-yl]-2-pyridinyl]methylidene]thiolane-2,4-dione
• PubChem CID: 161381391
• Molecular Formula: C116H119N21O10S5
• Molecular Weight: 2127.70 g/mol
• Exact Mass: 2125.81
• IUPAC Name: bis((5Z)-5-[[6-[methyl(2-phenylethyl)amino]-2-[4-(4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione);(5Z)-5-[[6-[methyl(2-phenylethyl)amino]-2-pyridinyl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(4-methylphenyl)piperazin-1-yl]-4-pyridinyl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[6-[4-(4-methylphenyl)piperazin-1-yl]-2-pyridinyl]methylidene]thiolane-2,4-dione
• SMILES: CN(CCc1ccccc1)c1cccc(/C=C2\SC(=O)CC2=O)n1.Cc1ccc(N2CCN(c3cc(/C=C4\SC(=O)NC4=O)ccn3)CC2)cc1.Cc1ccc(N2CCN(c3cccc(/C=C4\SC(=O)CC4=O)n3)CC2)cc1.Cc1ccc(N2CCN(c3nc(/C=C4\SC(=O)NC4=O)cc(N(C)CCc4ccccc4)n3)CC2)cc1.Cc1ccc(N2CCN(c3nc(/C=C4\SC(=O)NC4=O)cc(N(C)CCc4ccccc4)n3)CC2)cc1
• InChI: InChI=1S/2C28H30N6O2S.C21H21N3O2S.C20H20N4O2S.C19H18N2O2S/c2*1-20-8-10-23(11-9-20)33-14-16-34(17-15-33)27-29-22(18-24-26(35)31-28(36)37-24)19-25(30-27)32(2)13-12-21-6-4-3-5-7-21;1-15-5-7-17(8-6-15)23-9-11-24(12-10-23)20-4-2-3-16(22-20)13-19-18(25)14-21(26)27-19;1-14-2-4-16(5-3-14)23-8-10-24(11-9-23)18-13-15(6-7-21-18)12-17-19(25)22-20(26)27-17;1-21(11-10-14-6-3-2-4-7-14)18-9-5-8-15(20-18)12-17-16(22)13-19(23)24-17/h2*3-11,18-19H,12-17H2,1-2H3,(H,31,35,36);2-8,13H,9-12,14H2,1H3;2-7,12-13H,8-11H2,1H3,(H,22,25,26);2-9,12H,10-11,13H2,1H3/b2*24-18-;19-13-;2*17-12-
• InChIKey: VRTOZUAATPSCGX-BJPPWGAOSA-N
• XLogP: 17.89
• TPSA: 332.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 33
• Rotatable Bonds: 25
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2127.70
LogP ≤ 5	17.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis((5Z)-5-[[6-[methyl(2-phenylethyl)amino]-2-[4-(4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione);(5Z)-5-[[6-[methyl(2-phenylethyl)amino]-2-pyridinyl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(4-methylphenyl)piperazin-1-yl]-4-pyridinyl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[6-[4-(4-methylphenyl)piperazin-1-yl]-2-pyridinyl]methylidene]thiolane-2,4-dione?

The IUPAC name of bis((5Z)-5-[[6-[methyl(2-phenylethyl)amino]-2-[4-(4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione);(5Z)-5-[[6-[methyl(2-phenylethyl)amino]-2-pyridinyl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(4-methylphenyl)piperazin-1-yl]-4-pyridinyl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[6-[4-(4-methylphenyl)piperazin-1-yl]-2-pyridinyl]methylidene]thiolane-2,4-dione (CID 161381391) is bis((5Z)-5-[[6-[methyl(2-phenylethyl)amino]-2-[4-(4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione);(5Z)-5-[[6-[methyl(2-phenylethyl)amino]-2-pyridinyl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(4-methylphenyl)piperazin-1-yl]-4-pyridinyl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[6-[4-(4-methylphenyl)piperazin-1-yl]-2-pyridinyl]methylidene]thiolane-2,4-dione.

What is the SMILES notation for bis((5Z)-5-[[6-[methyl(2-phenylethyl)amino]-2-[4-(4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione);(5Z)-5-[[6-[methyl(2-phenylethyl)amino]-2-pyridinyl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(4-methylphenyl)piperazin-1-yl]-4-pyridinyl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[6-[4-(4-methylphenyl)piperazin-1-yl]-2-pyridinyl]methylidene]thiolane-2,4-dione?

The canonical SMILES for bis((5Z)-5-[[6-[methyl(2-phenylethyl)amino]-2-[4-(4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione);(5Z)-5-[[6-[methyl(2-phenylethyl)amino]-2-pyridinyl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(4-methylphenyl)piperazin-1-yl]-4-pyridinyl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[6-[4-(4-methylphenyl)piperazin-1-yl]-2-pyridinyl]methylidene]thiolane-2,4-dione is CN(CCc1ccccc1)c1cccc(/C=C2\SC(=O)CC2=O)n1.Cc1ccc(N2CCN(c3cc(/C=C4\SC(=O)NC4=O)ccn3)CC2)cc1.Cc1ccc(N2CCN(c3cccc(/C=C4\SC(=O)CC4=O)n3)CC2)cc1.Cc1ccc(N2CCN(c3nc(/C=C4\SC(=O)NC4=O)cc(N(C)CCc4ccccc4)n3)CC2)cc1.Cc1ccc(N2CCN(c3nc(/C=C4\SC(=O)NC4=O)cc(N(C)CCc4ccccc4)n3)CC2)cc1.

What is the InChIKey of bis((5Z)-5-[[6-[methyl(2-phenylethyl)amino]-2-[4-(4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione);(5Z)-5-[[6-[methyl(2-phenylethyl)amino]-2-pyridinyl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(4-methylphenyl)piperazin-1-yl]-4-pyridinyl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[6-[4-(4-methylphenyl)piperazin-1-yl]-2-pyridinyl]methylidene]thiolane-2,4-dione?

The InChIKey is VRTOZUAATPSCGX-BJPPWGAOSA-N. The full InChI is InChI=1S/2C28H30N6O2S.C21H21N3O2S.C20H20N4O2S.C19H18N2O2S/c2*1-20-8-10-23(11-9-20)33-14-16-34(17-15-33)27-29-22(18-24-26(35)31-28(36)37-24)19-25(30-27)32(2)13-12-21-6-4-3-5-7-21;1-15-5-7-17(8-6-15)23-9-11-24(12-10-23)20-4-2-3-16(22-20)13-19-18(25)14-21(26)27-19;1-14-2-4-16(5-3-14)23-8-10-24(11-9-23)18-13-15(6-7-21-18)12-17-19(25)22-20(26)27-17;1-21(11-10-14-6-3-2-4-7-14)18-9-5-8-15(20-18)12-17-16(22)13-19(23)24-17/h2*3-11,18-19H,12-17H2,1-2H3,(H,31,35,36);2-8,13H,9-12,14H2,1H3;2-7,12-13H,8-11H2,1H3,(H,22,25,26);2-9,12H,10-11,13H2,1H3/b2*24-18-;19-13-;2*17-12-.

What are the key properties of bis((5Z)-5-[[6-[methyl(2-phenylethyl)amino]-2-[4-(4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione);(5Z)-5-[[6-[methyl(2-phenylethyl)amino]-2-pyridinyl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(4-methylphenyl)piperazin-1-yl]-4-pyridinyl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[6-[4-(4-methylphenyl)piperazin-1-yl]-2-pyridinyl]methylidene]thiolane-2,4-dione?

bis((5Z)-5-[[6-[methyl(2-phenylethyl)amino]-2-[4-(4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione);(5Z)-5-[[6-[methyl(2-phenylethyl)amino]-2-pyridinyl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(4-methylphenyl)piperazin-1-yl]-4-pyridinyl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[6-[4-(4-methylphenyl)piperazin-1-yl]-2-pyridinyl]methylidene]thiolane-2,4-dione has a molecular weight of 2127.70 g/mol, XLogP of 17.89, 25 rotatable bonds, 3 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for bis((5Z)-5-[[6-[methyl(2-phenylethyl)amino]-2-[4-(4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione);(5Z)-5-[[6-[methyl(2-phenylethyl)amino]-2-pyridinyl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(4-methylphenyl)piperazin-1-yl]-4-pyridinyl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[6-[4-(4-methylphenyl)piperazin-1-yl]-2-pyridinyl]methylidene]thiolane-2,4-dione is sourced from PubChem (CID 161381391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).