About 3-[2-(4-methoxyphenyl)ethyl]-4-(4-phenylphenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine
3-[2-(4-methoxyphenyl)ethyl]-4-(4-phenylphenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine (PubChem CID 4317137) has the molecular formula C31H25F3N2OS
and a molecular weight of 530.62 g/mol. Its IUPAC name is 3-[2-(4-methoxyphenyl)ethyl]-4-(4-phenylphenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine.
Molecular Properties
| Compound Name | 3-[2-(4-methoxyphenyl)ethyl]-4-(4-phenylphenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine |
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| PubChem CID | 4317137 |
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| Molecular Formula | C31H25F3N2OS |
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| Molecular Weight | 530.62 g/mol |
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| Exact Mass | 530.16 |
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| IUPAC Name | 3-[2-(4-methoxyphenyl)ethyl]-4-(4-phenylphenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine |
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| SMILES | COc1ccc(CCn2c(-c3ccc(-c4ccccc4)cc3)cs/c2=N\c2cccc(C(F)(F)F)c2)cc1 |
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| InChI | InChI=1S/C31H25F3N2OS/c1-37-28-16-10-22(11-17-28)18-19-36-29(25-14-12-24(13-15-25)23-6-3-2-4-7-23)21-38-30(36)35-27-9-5-8-26(20-27)31(32,33)34/h2-17,20-21H,18-19H2,1H3/b35-30- |
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| InChIKey | CBNQQGNULOZTJE-GXVXDJONSA-N |
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| XLogP | 8.39 |
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| TPSA | 26.52 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 530.62 |
| LogP ≤ 5 | 8.39 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[2-(4-methoxyphenyl)ethyl]-4-(4-phenylphenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine?
The IUPAC name of 3-[2-(4-methoxyphenyl)ethyl]-4-(4-phenylphenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine (CID 4317137) is 3-[2-(4-methoxyphenyl)ethyl]-4-(4-phenylphenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine.
What is the SMILES notation for 3-[2-(4-methoxyphenyl)ethyl]-4-(4-phenylphenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine?
The canonical SMILES for 3-[2-(4-methoxyphenyl)ethyl]-4-(4-phenylphenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine is COc1ccc(CCn2c(-c3ccc(-c4ccccc4)cc3)cs/c2=N\c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 3-[2-(4-methoxyphenyl)ethyl]-4-(4-phenylphenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine?
The InChIKey is CBNQQGNULOZTJE-GXVXDJONSA-N. The full InChI is InChI=1S/C31H25F3N2OS/c1-37-28-16-10-22(11-17-28)18-19-36-29(25-14-12-24(13-15-25)23-6-3-2-4-7-23)21-38-30(36)35-27-9-5-8-26(20-27)31(32,33)34/h2-17,20-21H,18-19H2,1H3/b35-30-.
What are the key properties of 3-[2-(4-methoxyphenyl)ethyl]-4-(4-phenylphenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine?
3-[2-(4-methoxyphenyl)ethyl]-4-(4-phenylphenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine has a molecular weight of 530.62 g/mol, XLogP of 8.39, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methoxyphenyl)ethyl]-4-(4-phenylphenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine is sourced from PubChem (CID 4317137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).