About (E)-4-[4-(difluoromethoxy)phenyl]-N-prop-2-enyl-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine
(E)-4-[4-(difluoromethoxy)phenyl]-N-prop-2-enyl-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine (PubChem CID 6904099) has the molecular formula C21H16F5N3OS
and a molecular weight of 453.44 g/mol. Its IUPAC name is (E)-4-[4-(difluoromethoxy)phenyl]-N-prop-2-enyl-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine.
Molecular Properties
| Compound Name | (E)-4-[4-(difluoromethoxy)phenyl]-N-prop-2-enyl-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine |
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| PubChem CID | 6904099 |
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| Molecular Formula | C21H16F5N3OS |
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| Molecular Weight | 453.44 g/mol |
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| Exact Mass | 453.09 |
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| IUPAC Name | (E)-4-[4-(difluoromethoxy)phenyl]-N-prop-2-enyl-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine |
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| SMILES | C=CC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1/N=C/c1ccc(C(F)(F)F)cc1 |
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| InChI | InChI=1S/C21H16F5N3OS/c1-2-11-27-20-29(28-12-14-3-7-16(8-4-14)21(24,25)26)18(13-31-20)15-5-9-17(10-6-15)30-19(22)23/h2-10,12-13,19H,1,11H2/b27-20-,28-12+ |
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| InChIKey | ZUWBCPGEDVCSGH-XKQOUPQLSA-N |
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| XLogP | 5.81 |
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| TPSA | 38.88 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 453.44 |
| LogP ≤ 5 | 5.81 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-4-[4-(difluoromethoxy)phenyl]-N-prop-2-enyl-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine?
The IUPAC name of (E)-4-[4-(difluoromethoxy)phenyl]-N-prop-2-enyl-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine (CID 6904099) is (E)-4-[4-(difluoromethoxy)phenyl]-N-prop-2-enyl-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine.
What is the SMILES notation for (E)-4-[4-(difluoromethoxy)phenyl]-N-prop-2-enyl-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine?
The canonical SMILES for (E)-4-[4-(difluoromethoxy)phenyl]-N-prop-2-enyl-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine is C=CC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1/N=C/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (E)-4-[4-(difluoromethoxy)phenyl]-N-prop-2-enyl-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine?
The InChIKey is ZUWBCPGEDVCSGH-XKQOUPQLSA-N. The full InChI is InChI=1S/C21H16F5N3OS/c1-2-11-27-20-29(28-12-14-3-7-16(8-4-14)21(24,25)26)18(13-31-20)15-5-9-17(10-6-15)30-19(22)23/h2-10,12-13,19H,1,11H2/b27-20-,28-12+.
What are the key properties of (E)-4-[4-(difluoromethoxy)phenyl]-N-prop-2-enyl-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine?
(E)-4-[4-(difluoromethoxy)phenyl]-N-prop-2-enyl-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine has a molecular weight of 453.44 g/mol, XLogP of 5.81, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-(difluoromethoxy)phenyl]-N-prop-2-enyl-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine is sourced from PubChem (CID 6904099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).