About N-(4-ethoxyphenyl)-3-[(4-hexoxyphenyl)methylideneamino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine
N-(4-ethoxyphenyl)-3-[(4-hexoxyphenyl)methylideneamino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine (PubChem CID 4209291) has the molecular formula C31H32F3N3O2S
and a molecular weight of 567.68 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-3-[(4-hexoxyphenyl)methylideneamino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine.
Molecular Properties
| Compound Name | N-(4-ethoxyphenyl)-3-[(4-hexoxyphenyl)methylideneamino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine |
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| PubChem CID | 4209291 |
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| Molecular Formula | C31H32F3N3O2S |
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| Molecular Weight | 567.68 g/mol |
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| Exact Mass | 567.22 |
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| IUPAC Name | N-(4-ethoxyphenyl)-3-[(4-hexoxyphenyl)methylideneamino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine |
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| SMILES | CCCCCCOc1ccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)cs/c2=N\c2ccc(OCC)cc2)cc1 |
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| InChI | InChI=1S/C31H32F3N3O2S/c1-3-5-6-7-19-39-28-15-11-23(12-16-28)21-35-37-29(24-9-8-10-25(20-24)31(32,33)34)22-40-30(37)36-26-13-17-27(18-14-26)38-4-2/h8-18,20-22H,3-7,19H2,1-2H3/b35-21?,36-30- |
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| InChIKey | VLZHCWRTKKKHJL-HZMADOAISA-N |
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| XLogP | 8.71 |
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| TPSA | 48.11 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 567.68 |
| LogP ≤ 5 | 8.71 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-(4-ethoxyphenyl)-3-[(4-hexoxyphenyl)methylideneamino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine?
The IUPAC name of N-(4-ethoxyphenyl)-3-[(4-hexoxyphenyl)methylideneamino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine (CID 4209291) is N-(4-ethoxyphenyl)-3-[(4-hexoxyphenyl)methylideneamino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine.
What is the SMILES notation for N-(4-ethoxyphenyl)-3-[(4-hexoxyphenyl)methylideneamino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine?
The canonical SMILES for N-(4-ethoxyphenyl)-3-[(4-hexoxyphenyl)methylideneamino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine is CCCCCCOc1ccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)cs/c2=N\c2ccc(OCC)cc2)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-3-[(4-hexoxyphenyl)methylideneamino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine?
The InChIKey is VLZHCWRTKKKHJL-HZMADOAISA-N. The full InChI is InChI=1S/C31H32F3N3O2S/c1-3-5-6-7-19-39-28-15-11-23(12-16-28)21-35-37-29(24-9-8-10-25(20-24)31(32,33)34)22-40-30(37)36-26-13-17-27(18-14-26)38-4-2/h8-18,20-22H,3-7,19H2,1-2H3/b35-21?,36-30-.
What are the key properties of N-(4-ethoxyphenyl)-3-[(4-hexoxyphenyl)methylideneamino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine?
N-(4-ethoxyphenyl)-3-[(4-hexoxyphenyl)methylideneamino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine has a molecular weight of 567.68 g/mol, XLogP of 8.71, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-3-[(4-hexoxyphenyl)methylideneamino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine is sourced from PubChem (CID 4209291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).