(5Z)-5-[[6-methoxy-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-[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
C108H110N20O11S5 — CID 158926125
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(5Z)-5-[[6-methoxy-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-[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
SMILESCN(CCc1ccccc1)c1cccc(/C=C2\SC(=O)CC2=O)n1.COc1cc(/C=C2\SC(=O)NC2=O)nc(N2CCN(c3ccc(C)cc3)CC2)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
InChIInChI=1S/C28H30N6O2S.C21H21N3O2S.C20H21N5O3S.C20H20N4O2S.C19H18N2O2S/c1-20-8-10-23(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;1-13-3-5-15(6-4-13)24-7-9-25(10-8-24)19-21-14(12-17(22-19)28-2)11-16-18(26)23-20(27)29-16;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/h3-11,18-19H,12-17H2,1-2H3,(H,31,35,36);2-8,13H,9-12,14H2,1H3;3-6,11-12H,7-10H2,1-2H3,(H,23,26,27);2-7,12-13H,8-11H2,1H3,(H,22,25,26);2-9,12H,10-11,13H2,1H3/b24-18-;19-13-;16-11-;2*17-12-
InChIKeyJILQNZFLJQBSIH-HFCUPQQFSA-N
MW2024.53 g/mol
LogP16.22
Rot. Bonds22
About (5Z)-5-[[6-methoxy-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-[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
(5Z)-5-[[6-methoxy-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-[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 158926125) has the molecular formula C108H110N20O11S5 and a molecular weight of 2024.53 g/mol. Its IUPAC name is (5Z)-5-[[6-methoxy-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-[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 | (5Z)-5-[[6-methoxy-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-[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 | 158926125 |
| Molecular Formula | C108H110N20O11S5 |
| Molecular Weight | 2024.53 g/mol |
| Exact Mass | 2022.73 |
| IUPAC Name | (5Z)-5-[[6-methoxy-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-[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.COc1cc(/C=C2\SC(=O)NC2=O)nc(N2CCN(c3ccc(C)cc3)CC2)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 |
| InChI | InChI=1S/C28H30N6O2S.C21H21N3O2S.C20H21N5O3S.C20H20N4O2S.C19H18N2O2S/c1-20-8-10-23(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;1-13-3-5-15(6-4-13)24-7-9-25(10-8-24)19-21-14(12-17(22-19)28-2)11-16-18(26)23-20(27)29-16;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/h3-11,18-19H,12-17H2,1-2H3,(H,31,35,36);2-8,13H,9-12,14H2,1H3;3-6,11-12H,7-10H2,1-2H3,(H,23,26,27);2-7,12-13H,8-11H2,1H3,(H,22,25,26);2-9,12H,10-11,13H2,1H3/b24-18-;19-13-;16-11-;2*17-12- |
| InChIKey | JILQNZFLJQBSIH-HFCUPQQFSA-N |
| XLogP | 16.22 |
| TPSA | 338.65 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 33 |
| Rotatable Bonds | 22 |
| Heavy Atoms | 144 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2024.53 |
| LogP ≤ 5 | 16.22 |
| 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 (5Z)-5-[[6-methoxy-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-[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 (5Z)-5-[[6-methoxy-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-[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 158926125) is (5Z)-5-[[6-methoxy-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-[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 (5Z)-5-[[6-methoxy-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-[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 (5Z)-5-[[6-methoxy-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-[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.COc1cc(/C=C2\SC(=O)NC2=O)nc(N2CCN(c3ccc(C)cc3)CC2)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.
What is the InChIKey of (5Z)-5-[[6-methoxy-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-[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 JILQNZFLJQBSIH-HFCUPQQFSA-N. The full InChI is InChI=1S/C28H30N6O2S.C21H21N3O2S.C20H21N5O3S.C20H20N4O2S.C19H18N2O2S/c1-20-8-10-23(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;1-13-3-5-15(6-4-13)24-7-9-25(10-8-24)19-21-14(12-17(22-19)28-2)11-16-18(26)23-20(27)29-16;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/h3-11,18-19H,12-17H2,1-2H3,(H,31,35,36);2-8,13H,9-12,14H2,1H3;3-6,11-12H,7-10H2,1-2H3,(H,23,26,27);2-7,12-13H,8-11H2,1H3,(H,22,25,26);2-9,12H,10-11,13H2,1H3/b24-18-;19-13-;16-11-;2*17-12-.
What are the key properties of (5Z)-5-[[6-methoxy-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-[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?
(5Z)-5-[[6-methoxy-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-[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 2024.53 g/mol, XLogP of 16.22, 22 rotatable bonds, 3 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[6-methoxy-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-[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 158926125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158926125 — identifiers, structure, computed properties (public domain)
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