About 2-[5-[2-(2-chloro-4-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide
2-[5-[2-(2-chloro-4-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 137353172) has the molecular formula C26H16ClFN4O3S
and a molecular weight of 518.96 g/mol. Its IUPAC name is 2-[5-[2-(2-chloro-4-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide.
Molecular Properties
| Compound Name | 2-[5-[2-(2-chloro-4-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide |
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| PubChem CID | 137353172 |
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| Molecular Formula | C26H16ClFN4O3S |
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| Molecular Weight | 518.96 g/mol |
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| Exact Mass | 518.06 |
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| IUPAC Name | 2-[5-[2-(2-chloro-4-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide |
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| SMILES | O=C(Nc1nccs1)C(c1cc(F)ccc1O)N1Cc2ccc(C#Cc3ccnc(Cl)c3)cc2C1=O |
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| InChI | InChI=1S/C26H16ClFN4O3S/c27-22-12-16(7-8-29-22)2-1-15-3-4-17-14-32(25(35)19(17)11-15)23(20-13-18(28)5-6-21(20)33)24(34)31-26-30-9-10-36-26/h3-13,23,33H,14H2,(H,30,31,34) |
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| InChIKey | FETSYBYGPBCAFR-UHFFFAOYSA-N |
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| XLogP | 4.77 |
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| TPSA | 95.42 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 518.96 |
| LogP ≤ 5 | 4.77 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Analyze 2-[5-[2-(2-chloro-4-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-[5-[2-(2-chloro-4-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[5-[2-(2-chloro-4-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide (CID 137353172) is 2-[5-[2-(2-chloro-4-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[5-[2-(2-chloro-4-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[5-[2-(2-chloro-4-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide is O=C(Nc1nccs1)C(c1cc(F)ccc1O)N1Cc2ccc(C#Cc3ccnc(Cl)c3)cc2C1=O.
What is the InChIKey of 2-[5-[2-(2-chloro-4-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is FETSYBYGPBCAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16ClFN4O3S/c27-22-12-16(7-8-29-22)2-1-15-3-4-17-14-32(25(35)19(17)11-15)23(20-13-18(28)5-6-21(20)33)24(34)31-26-30-9-10-36-26/h3-13,23,33H,14H2,(H,30,31,34).
What are the key properties of 2-[5-[2-(2-chloro-4-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide?
2-[5-[2-(2-chloro-4-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 518.96 g/mol, XLogP of 4.77, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(2-chloro-4-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 137353172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).