About 3-(4-ethylsulfonylphenyl)-1-hydroxy-1-[3-(2-morpholin-4-yl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea
3-(4-ethylsulfonylphenyl)-1-hydroxy-1-[3-(2-morpholin-4-yl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea (PubChem CID 90326735) has the molecular formula C27H27N5O5S2
and a molecular weight of 565.68 g/mol. Its IUPAC name is 3-(4-ethylsulfonylphenyl)-1-hydroxy-1-[3-(2-morpholin-4-yl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea.
Molecular Properties
| Compound Name | 3-(4-ethylsulfonylphenyl)-1-hydroxy-1-[3-(2-morpholin-4-yl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea |
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| PubChem CID | 90326735 |
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| Molecular Formula | C27H27N5O5S2 |
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| Molecular Weight | 565.68 g/mol |
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| Exact Mass | 565.15 |
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| IUPAC Name | 3-(4-ethylsulfonylphenyl)-1-hydroxy-1-[3-(2-morpholin-4-yl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea |
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| SMILES | CCS(=O)(=O)c1ccc(NC(=O)N(O)c2cccc(-c3sc(N4CCOCC4)nc3-c3ccncc3)c2)cc1 |
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| InChI | InChI=1S/C27H27N5O5S2/c1-2-39(35,36)23-8-6-21(7-9-23)29-26(33)32(34)22-5-3-4-20(18-22)25-24(19-10-12-28-13-11-19)30-27(38-25)31-14-16-37-17-15-31/h3-13,18,34H,2,14-17H2,1H3,(H,29,33) |
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| InChIKey | WHLGGTPRCSOKND-UHFFFAOYSA-N |
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| XLogP | 4.93 |
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| TPSA | 124.96 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 565.68 |
| LogP ≤ 5 | 4.93 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-(4-ethylsulfonylphenyl)-1-hydroxy-1-[3-(2-morpholin-4-yl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea?
The IUPAC name of 3-(4-ethylsulfonylphenyl)-1-hydroxy-1-[3-(2-morpholin-4-yl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea (CID 90326735) is 3-(4-ethylsulfonylphenyl)-1-hydroxy-1-[3-(2-morpholin-4-yl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea.
What is the SMILES notation for 3-(4-ethylsulfonylphenyl)-1-hydroxy-1-[3-(2-morpholin-4-yl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea?
The canonical SMILES for 3-(4-ethylsulfonylphenyl)-1-hydroxy-1-[3-(2-morpholin-4-yl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea is CCS(=O)(=O)c1ccc(NC(=O)N(O)c2cccc(-c3sc(N4CCOCC4)nc3-c3ccncc3)c2)cc1.
What is the InChIKey of 3-(4-ethylsulfonylphenyl)-1-hydroxy-1-[3-(2-morpholin-4-yl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea?
The InChIKey is WHLGGTPRCSOKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O5S2/c1-2-39(35,36)23-8-6-21(7-9-23)29-26(33)32(34)22-5-3-4-20(18-22)25-24(19-10-12-28-13-11-19)30-27(38-25)31-14-16-37-17-15-31/h3-13,18,34H,2,14-17H2,1H3,(H,29,33).
What are the key properties of 3-(4-ethylsulfonylphenyl)-1-hydroxy-1-[3-(2-morpholin-4-yl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea?
3-(4-ethylsulfonylphenyl)-1-hydroxy-1-[3-(2-morpholin-4-yl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea has a molecular weight of 565.68 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylsulfonylphenyl)-1-hydroxy-1-[3-(2-morpholin-4-yl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea is sourced from PubChem (CID 90326735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).