About 2-(5-fluoro-2-hydroxyphenyl)-2-[4-fluoro-3-oxo-5-(2-pyridin-3-ylethynyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
2-(5-fluoro-2-hydroxyphenyl)-2-[4-fluoro-3-oxo-5-(2-pyridin-3-ylethynyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 137353168) has the molecular formula C26H16F2N4O3S
and a molecular weight of 502.50 g/mol. Its IUPAC name is 2-(5-fluoro-2-hydroxyphenyl)-2-[4-fluoro-3-oxo-5-(2-pyridin-3-ylethynyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide.
Molecular Properties
| Compound Name | 2-(5-fluoro-2-hydroxyphenyl)-2-[4-fluoro-3-oxo-5-(2-pyridin-3-ylethynyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide |
|---|
| PubChem CID | 137353168 |
|---|
| Molecular Formula | C26H16F2N4O3S |
|---|
| Molecular Weight | 502.50 g/mol |
|---|
| Exact Mass | 502.09 |
|---|
| IUPAC Name | 2-(5-fluoro-2-hydroxyphenyl)-2-[4-fluoro-3-oxo-5-(2-pyridin-3-ylethynyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide |
|---|
| SMILES | O=C(Nc1nccs1)C(c1cc(F)ccc1O)N1Cc2ccc(C#Cc3cccnc3)c(F)c2C1=O |
|---|
| InChI | InChI=1S/C26H16F2N4O3S/c27-18-7-8-20(33)19(12-18)23(24(34)31-26-30-10-11-36-26)32-14-17-6-5-16(22(28)21(17)25(32)35)4-3-15-2-1-9-29-13-15/h1-2,5-13,23,33H,14H2,(H,30,31,34) |
|---|
| InChIKey | DAIBBCIBEWSCIF-UHFFFAOYSA-N |
|---|
| XLogP | 4.26 |
|---|
| TPSA | 95.42 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 4 |
|---|
| Heavy Atoms | 36 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 502.50 |
| LogP ≤ 5 | 4.26 |
| 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': 'triple_bond', 'substructure': 'N/A'} |
|---|
Analyze 2-(5-fluoro-2-hydroxyphenyl)-2-[4-fluoro-3-oxo-5-(2-pyridin-3-ylethynyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 2-(5-fluoro-2-hydroxyphenyl)-2-[4-fluoro-3-oxo-5-(2-pyridin-3-ylethynyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-(5-fluoro-2-hydroxyphenyl)-2-[4-fluoro-3-oxo-5-(2-pyridin-3-ylethynyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide (CID 137353168) is 2-(5-fluoro-2-hydroxyphenyl)-2-[4-fluoro-3-oxo-5-(2-pyridin-3-ylethynyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-(5-fluoro-2-hydroxyphenyl)-2-[4-fluoro-3-oxo-5-(2-pyridin-3-ylethynyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-(5-fluoro-2-hydroxyphenyl)-2-[4-fluoro-3-oxo-5-(2-pyridin-3-ylethynyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide is O=C(Nc1nccs1)C(c1cc(F)ccc1O)N1Cc2ccc(C#Cc3cccnc3)c(F)c2C1=O.
What is the InChIKey of 2-(5-fluoro-2-hydroxyphenyl)-2-[4-fluoro-3-oxo-5-(2-pyridin-3-ylethynyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is DAIBBCIBEWSCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F2N4O3S/c27-18-7-8-20(33)19(12-18)23(24(34)31-26-30-10-11-36-26)32-14-17-6-5-16(22(28)21(17)25(32)35)4-3-15-2-1-9-29-13-15/h1-2,5-13,23,33H,14H2,(H,30,31,34).
What are the key properties of 2-(5-fluoro-2-hydroxyphenyl)-2-[4-fluoro-3-oxo-5-(2-pyridin-3-ylethynyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide?
2-(5-fluoro-2-hydroxyphenyl)-2-[4-fluoro-3-oxo-5-(2-pyridin-3-ylethynyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 502.50 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-2-hydroxyphenyl)-2-[4-fluoro-3-oxo-5-(2-pyridin-3-ylethynyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 137353168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).