About 1-[2-(diethylamino)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
1-[2-(diethylamino)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one (PubChem CID 5267666) has the molecular formula C30H35N3O3S
and a molecular weight of 517.70 g/mol. Its IUPAC name is 1-[2-(diethylamino)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one.
Molecular Properties
| Compound Name | 1-[2-(diethylamino)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one |
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| PubChem CID | 5267666 |
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| Molecular Formula | C30H35N3O3S |
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| Molecular Weight | 517.70 g/mol |
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| Exact Mass | 517.24 |
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| IUPAC Name | 1-[2-(diethylamino)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one |
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| SMILES | CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(-c3ccccc3)nc2C)C1c1ccc(C(C)C)cc1 |
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| InChI | InChI=1S/C30H35N3O3S/c1-6-32(7-2)17-18-33-25(22-15-13-21(14-16-22)19(3)4)24(27(35)30(33)36)26(34)28-20(5)31-29(37-28)23-11-9-8-10-12-23/h8-16,19,25,35H,6-7,17-18H2,1-5H3 |
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| InChIKey | LCKYJBODRJXOBV-UHFFFAOYSA-N |
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| XLogP | 6.16 |
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| TPSA | 73.74 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 517.70 |
| LogP ≤ 5 | 6.16 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 1-[2-(diethylamino)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one?
The IUPAC name of 1-[2-(diethylamino)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one (CID 5267666) is 1-[2-(diethylamino)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-[2-(diethylamino)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 1-[2-(diethylamino)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one is CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(-c3ccccc3)nc2C)C1c1ccc(C(C)C)cc1.
What is the InChIKey of 1-[2-(diethylamino)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one?
The InChIKey is LCKYJBODRJXOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O3S/c1-6-32(7-2)17-18-33-25(22-15-13-21(14-16-22)19(3)4)24(27(35)30(33)36)26(34)28-20(5)31-29(37-28)23-11-9-8-10-12-23/h8-16,19,25,35H,6-7,17-18H2,1-5H3.
What are the key properties of 1-[2-(diethylamino)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one?
1-[2-(diethylamino)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one has a molecular weight of 517.70 g/mol, XLogP of 6.16, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 5267666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).