About 2-[6-[3-[2-(4-methoxyphenyl)phenyl]-1-tritylpyrazol-4-yl]-5H-imidazo[1,2-a]pyridin-6-yl]-1,3-thiazole
2-[6-[3-[2-(4-methoxyphenyl)phenyl]-1-tritylpyrazol-4-yl]-5H-imidazo[1,2-a]pyridin-6-yl]-1,3-thiazole (PubChem CID 68811896) has the molecular formula C45H35N5OS
and a molecular weight of 693.88 g/mol. Its IUPAC name is 2-[6-[3-[2-(4-methoxyphenyl)phenyl]-1-tritylpyrazol-4-yl]-5H-imidazo[1,2-a]pyridin-6-yl]-1,3-thiazole.
Molecular Properties
| Compound Name | 2-[6-[3-[2-(4-methoxyphenyl)phenyl]-1-tritylpyrazol-4-yl]-5H-imidazo[1,2-a]pyridin-6-yl]-1,3-thiazole |
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| PubChem CID | 68811896 |
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| Molecular Formula | C45H35N5OS |
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| Molecular Weight | 693.88 g/mol |
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| Exact Mass | 693.26 |
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| IUPAC Name | 2-[6-[3-[2-(4-methoxyphenyl)phenyl]-1-tritylpyrazol-4-yl]-5H-imidazo[1,2-a]pyridin-6-yl]-1,3-thiazole |
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| SMILES | COc1ccc(-c2ccccc2-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2C2(c3nccs3)C=Cc3nccn3C2)cc1 |
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| InChI | InChI=1S/C45H35N5OS/c1-51-37-23-21-33(22-24-37)38-19-11-12-20-39(38)42-40(44(43-47-28-30-52-43)26-25-41-46-27-29-49(41)32-44)31-50(48-42)45(34-13-5-2-6-14-34,35-15-7-3-8-16-35)36-17-9-4-10-18-36/h2-31H,32H2,1H3 |
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| InChIKey | GOPHUNLVKPTRJR-UHFFFAOYSA-N |
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| XLogP | 9.73 |
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| TPSA | 57.76 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 52 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 693.88 |
| LogP ≤ 5 | 9.73 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[6-[3-[2-(4-methoxyphenyl)phenyl]-1-tritylpyrazol-4-yl]-5H-imidazo[1,2-a]pyridin-6-yl]-1,3-thiazole?
The IUPAC name of 2-[6-[3-[2-(4-methoxyphenyl)phenyl]-1-tritylpyrazol-4-yl]-5H-imidazo[1,2-a]pyridin-6-yl]-1,3-thiazole (CID 68811896) is 2-[6-[3-[2-(4-methoxyphenyl)phenyl]-1-tritylpyrazol-4-yl]-5H-imidazo[1,2-a]pyridin-6-yl]-1,3-thiazole.
What is the SMILES notation for 2-[6-[3-[2-(4-methoxyphenyl)phenyl]-1-tritylpyrazol-4-yl]-5H-imidazo[1,2-a]pyridin-6-yl]-1,3-thiazole?
The canonical SMILES for 2-[6-[3-[2-(4-methoxyphenyl)phenyl]-1-tritylpyrazol-4-yl]-5H-imidazo[1,2-a]pyridin-6-yl]-1,3-thiazole is COc1ccc(-c2ccccc2-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2C2(c3nccs3)C=Cc3nccn3C2)cc1.
What is the InChIKey of 2-[6-[3-[2-(4-methoxyphenyl)phenyl]-1-tritylpyrazol-4-yl]-5H-imidazo[1,2-a]pyridin-6-yl]-1,3-thiazole?
The InChIKey is GOPHUNLVKPTRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H35N5OS/c1-51-37-23-21-33(22-24-37)38-19-11-12-20-39(38)42-40(44(43-47-28-30-52-43)26-25-41-46-27-29-49(41)32-44)31-50(48-42)45(34-13-5-2-6-14-34,35-15-7-3-8-16-35)36-17-9-4-10-18-36/h2-31H,32H2,1H3.
What are the key properties of 2-[6-[3-[2-(4-methoxyphenyl)phenyl]-1-tritylpyrazol-4-yl]-5H-imidazo[1,2-a]pyridin-6-yl]-1,3-thiazole?
2-[6-[3-[2-(4-methoxyphenyl)phenyl]-1-tritylpyrazol-4-yl]-5H-imidazo[1,2-a]pyridin-6-yl]-1,3-thiazole has a molecular weight of 693.88 g/mol, XLogP of 9.73, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3-[2-(4-methoxyphenyl)phenyl]-1-tritylpyrazol-4-yl]-5H-imidazo[1,2-a]pyridin-6-yl]-1,3-thiazole is sourced from PubChem (CID 68811896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).