About 5-[2-[4-cyclopropyl-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-ol
5-[2-[4-cyclopropyl-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-ol (PubChem CID 123161346) has the molecular formula C27H26F3N5OS
and a molecular weight of 525.60 g/mol. Its IUPAC name is 5-[2-[4-cyclopropyl-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-ol.
Molecular Properties
| Compound Name | 5-[2-[4-cyclopropyl-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-ol |
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| PubChem CID | 123161346 |
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| Molecular Formula | C27H26F3N5OS |
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| Molecular Weight | 525.60 g/mol |
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| Exact Mass | 525.18 |
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| IUPAC Name | 5-[2-[4-cyclopropyl-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-ol |
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| SMILES | CN1CCN(c2nc(O)c(C(=Cc3ccc(C4CC4)cc3C(F)(F)F)c3ccc4[nH]ncc4c3)s2)CC1 |
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| InChI | InChI=1S/C27H26F3N5OS/c1-34-8-10-35(11-9-34)26-32-25(36)24(37-26)21(18-6-7-23-20(12-18)15-31-33-23)13-19-5-4-17(16-2-3-16)14-22(19)27(28,29)30/h4-7,12-16,36H,2-3,8-11H2,1H3,(H,31,33) |
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| InChIKey | TYULBJQFDZDTIO-UHFFFAOYSA-N |
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| XLogP | 5.96 |
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| TPSA | 68.28 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 525.60 |
| LogP ≤ 5 | 5.96 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[2-[4-cyclopropyl-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-ol?
The IUPAC name of 5-[2-[4-cyclopropyl-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-ol (CID 123161346) is 5-[2-[4-cyclopropyl-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-ol.
What is the SMILES notation for 5-[2-[4-cyclopropyl-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-ol?
The canonical SMILES for 5-[2-[4-cyclopropyl-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-ol is CN1CCN(c2nc(O)c(C(=Cc3ccc(C4CC4)cc3C(F)(F)F)c3ccc4[nH]ncc4c3)s2)CC1.
What is the InChIKey of 5-[2-[4-cyclopropyl-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-ol?
The InChIKey is TYULBJQFDZDTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N5OS/c1-34-8-10-35(11-9-34)26-32-25(36)24(37-26)21(18-6-7-23-20(12-18)15-31-33-23)13-19-5-4-17(16-2-3-16)14-22(19)27(28,29)30/h4-7,12-16,36H,2-3,8-11H2,1H3,(H,31,33).
What are the key properties of 5-[2-[4-cyclopropyl-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-ol?
5-[2-[4-cyclopropyl-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-ol has a molecular weight of 525.60 g/mol, XLogP of 5.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-cyclopropyl-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-ol is sourced from PubChem (CID 123161346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).