About 1-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-3-(2-hydroxyethyl)urea
1-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-3-(2-hydroxyethyl)urea (PubChem CID 20815214) has the molecular formula C23H24ClF3N4O3S
and a molecular weight of 528.98 g/mol. Its IUPAC name is 1-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-3-(2-hydroxyethyl)urea.
Molecular Properties
| Compound Name | 1-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-3-(2-hydroxyethyl)urea |
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| PubChem CID | 20815214 |
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| Molecular Formula | C23H24ClF3N4O3S |
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| Molecular Weight | 528.98 g/mol |
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| Exact Mass | 528.12 |
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| IUPAC Name | 1-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-3-(2-hydroxyethyl)urea |
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| SMILES | O=C(NCCO)NCCCn1c(-c2ccc(OC(F)(F)F)cc2)cs/c1=N\Cc1ccc(Cl)cc1 |
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| InChI | InChI=1S/C23H24ClF3N4O3S/c24-18-6-2-16(3-7-18)14-30-22-31(12-1-10-28-21(33)29-11-13-32)20(15-35-22)17-4-8-19(9-5-17)34-23(25,26)27/h2-9,15,32H,1,10-14H2,(H2,28,29,33)/b30-22- |
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| InChIKey | FSIOAOSTFRANNJ-SWKFRHMKSA-N |
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| XLogP | 4.55 |
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| TPSA | 87.88 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 528.98 |
| LogP ≤ 5 | 4.55 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
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-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-3-(2-hydroxyethyl)urea?
The IUPAC name of 1-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-3-(2-hydroxyethyl)urea (CID 20815214) is 1-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-3-(2-hydroxyethyl)urea.
What is the SMILES notation for 1-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-3-(2-hydroxyethyl)urea?
The canonical SMILES for 1-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-3-(2-hydroxyethyl)urea is O=C(NCCO)NCCCn1c(-c2ccc(OC(F)(F)F)cc2)cs/c1=N\Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-3-(2-hydroxyethyl)urea?
The InChIKey is FSIOAOSTFRANNJ-SWKFRHMKSA-N. The full InChI is InChI=1S/C23H24ClF3N4O3S/c24-18-6-2-16(3-7-18)14-30-22-31(12-1-10-28-21(33)29-11-13-32)20(15-35-22)17-4-8-19(9-5-17)34-23(25,26)27/h2-9,15,32H,1,10-14H2,(H2,28,29,33)/b30-22-.
What are the key properties of 1-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-3-(2-hydroxyethyl)urea?
1-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-3-(2-hydroxyethyl)urea has a molecular weight of 528.98 g/mol, XLogP of 4.55, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-3-(2-hydroxyethyl)urea is sourced from PubChem (CID 20815214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).