About 1-benzyl-3-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]urea
1-benzyl-3-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]urea (PubChem CID 20815226) has the molecular formula C28H26ClF3N4O2S
and a molecular weight of 575.06 g/mol. Its IUPAC name is 1-benzyl-3-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]urea.
Molecular Properties
| Compound Name | 1-benzyl-3-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]urea |
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| PubChem CID | 20815226 |
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| Molecular Formula | C28H26ClF3N4O2S |
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| Molecular Weight | 575.06 g/mol |
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| Exact Mass | 574.14 |
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| IUPAC Name | 1-benzyl-3-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]urea |
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| SMILES | O=C(NCCCn1c(-c2ccc(OC(F)(F)F)cc2)cs/c1=N\Cc1ccc(Cl)cc1)NCc1ccccc1 |
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| InChI | InChI=1S/C28H26ClF3N4O2S/c29-23-11-7-21(8-12-23)18-35-27-36(16-4-15-33-26(37)34-17-20-5-2-1-3-6-20)25(19-39-27)22-9-13-24(14-10-22)38-28(30,31)32/h1-3,5-14,19H,4,15-18H2,(H2,33,34,37)/b35-27- |
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| InChIKey | WPQKJCKUXUEBCI-LSWMGQQCSA-N |
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| XLogP | 6.76 |
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| TPSA | 67.65 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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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 | 575.06 |
| LogP ≤ 5 | 6.76 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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 1-benzyl-3-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]urea?
The IUPAC name of 1-benzyl-3-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]urea (CID 20815226) is 1-benzyl-3-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]urea.
What is the SMILES notation for 1-benzyl-3-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]urea?
The canonical SMILES for 1-benzyl-3-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]urea is O=C(NCCCn1c(-c2ccc(OC(F)(F)F)cc2)cs/c1=N\Cc1ccc(Cl)cc1)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]urea?
The InChIKey is WPQKJCKUXUEBCI-LSWMGQQCSA-N. The full InChI is InChI=1S/C28H26ClF3N4O2S/c29-23-11-7-21(8-12-23)18-35-27-36(16-4-15-33-26(37)34-17-20-5-2-1-3-6-20)25(19-39-27)22-9-13-24(14-10-22)38-28(30,31)32/h1-3,5-14,19H,4,15-18H2,(H2,33,34,37)/b35-27-.
What are the key properties of 1-benzyl-3-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]urea?
1-benzyl-3-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]urea has a molecular weight of 575.06 g/mol, XLogP of 6.76, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]urea is sourced from PubChem (CID 20815226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).