About 2-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]-N-(2-oxopentyl)acetamide
2-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]-N-(2-oxopentyl)acetamide (PubChem CID 20815271) has the molecular formula C27H30ClF3N4O3S
and a molecular weight of 583.08 g/mol. Its IUPAC name is 2-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]-N-(2-oxopentyl)acetamide.
Molecular Properties
| Compound Name | 2-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]-N-(2-oxopentyl)acetamide |
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| PubChem CID | 20815271 |
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| Molecular Formula | C27H30ClF3N4O3S |
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| Molecular Weight | 583.08 g/mol |
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| Exact Mass | 582.17 |
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| IUPAC Name | 2-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]-N-(2-oxopentyl)acetamide |
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| SMILES | CCCC(=O)CNC(=O)CNCCCn1c(-c2ccc(OC(F)(F)F)cc2)cs/c1=N\Cc1ccc(Cl)cc1 |
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| InChI | InChI=1S/C27H30ClF3N4O3S/c1-2-4-22(36)16-33-25(37)17-32-13-3-14-35-24(20-7-11-23(12-8-20)38-27(29,30)31)18-39-26(35)34-15-19-5-9-21(28)10-6-19/h5-12,18,32H,2-4,13-17H2,1H3,(H,33,37)/b34-26- |
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| InChIKey | SIRFVIPFDHWXPO-CLIDGEQKSA-N |
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| XLogP | 5.33 |
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| TPSA | 84.72 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 583.08 |
| LogP ≤ 5 | 5.33 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]-N-(2-oxopentyl)acetamide?
The IUPAC name of 2-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]-N-(2-oxopentyl)acetamide (CID 20815271) is 2-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]-N-(2-oxopentyl)acetamide.
What is the SMILES notation for 2-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]-N-(2-oxopentyl)acetamide?
The canonical SMILES for 2-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]-N-(2-oxopentyl)acetamide is CCCC(=O)CNC(=O)CNCCCn1c(-c2ccc(OC(F)(F)F)cc2)cs/c1=N\Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]-N-(2-oxopentyl)acetamide?
The InChIKey is SIRFVIPFDHWXPO-CLIDGEQKSA-N. The full InChI is InChI=1S/C27H30ClF3N4O3S/c1-2-4-22(36)16-33-25(37)17-32-13-3-14-35-24(20-7-11-23(12-8-20)38-27(29,30)31)18-39-26(35)34-15-19-5-9-21(28)10-6-19/h5-12,18,32H,2-4,13-17H2,1H3,(H,33,37)/b34-26-.
What are the key properties of 2-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]-N-(2-oxopentyl)acetamide?
2-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]-N-(2-oxopentyl)acetamide has a molecular weight of 583.08 g/mol, XLogP of 5.33, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]-N-(2-oxopentyl)acetamide is sourced from PubChem (CID 20815271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).