About 2-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-(1,3-thiazol-2-yl)isoindole-1,3-dione
2-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-(1,3-thiazol-2-yl)isoindole-1,3-dione (PubChem CID 122192954) has the molecular formula C28H20N4O4S
and a molecular weight of 508.56 g/mol. Its IUPAC name is 2-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-(1,3-thiazol-2-yl)isoindole-1,3-dione.
Molecular Properties
| Compound Name | 2-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-(1,3-thiazol-2-yl)isoindole-1,3-dione |
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| PubChem CID | 122192954 |
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| Molecular Formula | C28H20N4O4S |
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| Molecular Weight | 508.56 g/mol |
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| Exact Mass | 508.12 |
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| IUPAC Name | 2-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-(1,3-thiazol-2-yl)isoindole-1,3-dione |
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| SMILES | COc1ccc(-n2c(CCN3C(=O)c4cccc(-c5nccs5)c4C3=O)nc3ccccc3c2=O)cc1 |
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| InChI | InChI=1S/C28H20N4O4S/c1-36-18-11-9-17(10-12-18)32-23(30-22-8-3-2-5-19(22)27(32)34)13-15-31-26(33)21-7-4-6-20(24(21)28(31)35)25-29-14-16-37-25/h2-12,14,16H,13,15H2,1H3 |
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| InChIKey | GMPIBFRBEGPUHY-UHFFFAOYSA-N |
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| XLogP | 4.36 |
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| TPSA | 94.39 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 508.56 |
| LogP ≤ 5 | 4.36 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-(1,3-thiazol-2-yl)isoindole-1,3-dione?
The IUPAC name of 2-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-(1,3-thiazol-2-yl)isoindole-1,3-dione (CID 122192954) is 2-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-(1,3-thiazol-2-yl)isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-(1,3-thiazol-2-yl)isoindole-1,3-dione?
The canonical SMILES for 2-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-(1,3-thiazol-2-yl)isoindole-1,3-dione is COc1ccc(-n2c(CCN3C(=O)c4cccc(-c5nccs5)c4C3=O)nc3ccccc3c2=O)cc1.
What is the InChIKey of 2-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-(1,3-thiazol-2-yl)isoindole-1,3-dione?
The InChIKey is GMPIBFRBEGPUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N4O4S/c1-36-18-11-9-17(10-12-18)32-23(30-22-8-3-2-5-19(22)27(32)34)13-15-31-26(33)21-7-4-6-20(24(21)28(31)35)25-29-14-16-37-25/h2-12,14,16H,13,15H2,1H3.
What are the key properties of 2-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-(1,3-thiazol-2-yl)isoindole-1,3-dione?
2-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-(1,3-thiazol-2-yl)isoindole-1,3-dione has a molecular weight of 508.56 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-(1,3-thiazol-2-yl)isoindole-1,3-dione is sourced from PubChem (CID 122192954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).