About (E)-4-(5-bromothiophen-2-yl)-3-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-N-(2,4-difluorophenyl)-1,3-thiazol-2-imine
(E)-4-(5-bromothiophen-2-yl)-3-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-N-(2,4-difluorophenyl)-1,3-thiazol-2-imine (PubChem CID 6904511) has the molecular formula C21H12BrF4N3OS2
and a molecular weight of 542.38 g/mol. Its IUPAC name is (E)-4-(5-bromothiophen-2-yl)-3-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-N-(2,4-difluorophenyl)-1,3-thiazol-2-imine.
Molecular Properties
| Compound Name | (E)-4-(5-bromothiophen-2-yl)-3-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-N-(2,4-difluorophenyl)-1,3-thiazol-2-imine |
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| PubChem CID | 6904511 |
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| Molecular Formula | C21H12BrF4N3OS2 |
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| Molecular Weight | 542.38 g/mol |
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| Exact Mass | 540.95 |
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| IUPAC Name | (E)-4-(5-bromothiophen-2-yl)-3-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-N-(2,4-difluorophenyl)-1,3-thiazol-2-imine |
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| SMILES | Fc1ccc(/N=c2\scc(-c3ccc(Br)s3)n2/N=C/c2ccc(OC(F)F)cc2)c(F)c1 |
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| InChI | InChI=1S/C21H12BrF4N3OS2/c22-19-8-7-18(32-19)17-11-31-21(28-16-6-3-13(23)9-15(16)24)29(17)27-10-12-1-4-14(5-2-12)30-20(25)26/h1-11,20H/b27-10+,28-21- |
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| InChIKey | GOUNJQCRPBHVPK-MAAIIFELSA-N |
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| XLogP | 7.03 |
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| TPSA | 38.88 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 542.38 |
| LogP ≤ 5 | 7.03 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Analyze (E)-4-(5-bromothiophen-2-yl)-3-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-N-(2,4-difluorophenyl)-1,3-thiazol-2-imine with MolForge
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Frequently Asked Questions
What is the IUPAC name of (E)-4-(5-bromothiophen-2-yl)-3-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-N-(2,4-difluorophenyl)-1,3-thiazol-2-imine?
The IUPAC name of (E)-4-(5-bromothiophen-2-yl)-3-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-N-(2,4-difluorophenyl)-1,3-thiazol-2-imine (CID 6904511) is (E)-4-(5-bromothiophen-2-yl)-3-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-N-(2,4-difluorophenyl)-1,3-thiazol-2-imine.
What is the SMILES notation for (E)-4-(5-bromothiophen-2-yl)-3-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-N-(2,4-difluorophenyl)-1,3-thiazol-2-imine?
The canonical SMILES for (E)-4-(5-bromothiophen-2-yl)-3-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-N-(2,4-difluorophenyl)-1,3-thiazol-2-imine is Fc1ccc(/N=c2\scc(-c3ccc(Br)s3)n2/N=C/c2ccc(OC(F)F)cc2)c(F)c1.
What is the InChIKey of (E)-4-(5-bromothiophen-2-yl)-3-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-N-(2,4-difluorophenyl)-1,3-thiazol-2-imine?
The InChIKey is GOUNJQCRPBHVPK-MAAIIFELSA-N. The full InChI is InChI=1S/C21H12BrF4N3OS2/c22-19-8-7-18(32-19)17-11-31-21(28-16-6-3-13(23)9-15(16)24)29(17)27-10-12-1-4-14(5-2-12)30-20(25)26/h1-11,20H/b27-10+,28-21-.
What are the key properties of (E)-4-(5-bromothiophen-2-yl)-3-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-N-(2,4-difluorophenyl)-1,3-thiazol-2-imine?
(E)-4-(5-bromothiophen-2-yl)-3-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-N-(2,4-difluorophenyl)-1,3-thiazol-2-imine has a molecular weight of 542.38 g/mol, XLogP of 7.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(5-bromothiophen-2-yl)-3-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-N-(2,4-difluorophenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 6904511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).