About N-[4-[[1,3-dioxo-2-(pyridin-2-ylmethyl)isoquinolin-4-ylidene]methyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide
N-[4-[[1,3-dioxo-2-(pyridin-2-ylmethyl)isoquinolin-4-ylidene]methyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide (PubChem CID 25360875) has the molecular formula C27H19FN4O3S
and a molecular weight of 498.54 g/mol. Its IUPAC name is N-[4-[[1,3-dioxo-2-(pyridin-2-ylmethyl)isoquinolin-4-ylidene]methyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide.
Molecular Properties
| Compound Name | N-[4-[[1,3-dioxo-2-(pyridin-2-ylmethyl)isoquinolin-4-ylidene]methyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide |
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| PubChem CID | 25360875 |
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| Molecular Formula | C27H19FN4O3S |
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| Molecular Weight | 498.54 g/mol |
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| Exact Mass | 498.12 |
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| IUPAC Name | N-[4-[[1,3-dioxo-2-(pyridin-2-ylmethyl)isoquinolin-4-ylidene]methyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide |
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| SMILES | CC(=O)N(c1nc(C=C2C(=O)N(Cc3ccccn3)C(=O)c3ccccc32)cs1)c1ccccc1F |
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| InChI | InChI=1S/C27H19FN4O3S/c1-17(33)32(24-12-5-4-11-23(24)28)27-30-19(16-36-27)14-22-20-9-2-3-10-21(20)25(34)31(26(22)35)15-18-8-6-7-13-29-18/h2-14,16H,15H2,1H3 |
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| InChIKey | XKALOZLLJCQDLC-UHFFFAOYSA-N |
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| XLogP | 5.09 |
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| TPSA | 83.47 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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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 | 498.54 |
| LogP ≤ 5 | 5.09 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[4-[[1,3-dioxo-2-(pyridin-2-ylmethyl)isoquinolin-4-ylidene]methyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide?
The IUPAC name of N-[4-[[1,3-dioxo-2-(pyridin-2-ylmethyl)isoquinolin-4-ylidene]methyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide (CID 25360875) is N-[4-[[1,3-dioxo-2-(pyridin-2-ylmethyl)isoquinolin-4-ylidene]methyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide.
What is the SMILES notation for N-[4-[[1,3-dioxo-2-(pyridin-2-ylmethyl)isoquinolin-4-ylidene]methyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide?
The canonical SMILES for N-[4-[[1,3-dioxo-2-(pyridin-2-ylmethyl)isoquinolin-4-ylidene]methyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide is CC(=O)N(c1nc(C=C2C(=O)N(Cc3ccccn3)C(=O)c3ccccc32)cs1)c1ccccc1F.
What is the InChIKey of N-[4-[[1,3-dioxo-2-(pyridin-2-ylmethyl)isoquinolin-4-ylidene]methyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide?
The InChIKey is XKALOZLLJCQDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19FN4O3S/c1-17(33)32(24-12-5-4-11-23(24)28)27-30-19(16-36-27)14-22-20-9-2-3-10-21(20)25(34)31(26(22)35)15-18-8-6-7-13-29-18/h2-14,16H,15H2,1H3.
What are the key properties of N-[4-[[1,3-dioxo-2-(pyridin-2-ylmethyl)isoquinolin-4-ylidene]methyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide?
N-[4-[[1,3-dioxo-2-(pyridin-2-ylmethyl)isoquinolin-4-ylidene]methyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide has a molecular weight of 498.54 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[1,3-dioxo-2-(pyridin-2-ylmethyl)isoquinolin-4-ylidene]methyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 25360875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).