About (E)-4-[4-(difluoromethoxy)phenyl]-N-(4-methoxyphenyl)-3-[(E)-(2-nitrophenyl)methylideneamino]-1,3-thiazol-2-imine
(E)-4-[4-(difluoromethoxy)phenyl]-N-(4-methoxyphenyl)-3-[(E)-(2-nitrophenyl)methylideneamino]-1,3-thiazol-2-imine (PubChem CID 6905360) has the molecular formula C24H18F2N4O4S
and a molecular weight of 496.50 g/mol. Its IUPAC name is (E)-4-[4-(difluoromethoxy)phenyl]-N-(4-methoxyphenyl)-3-[(E)-(2-nitrophenyl)methylideneamino]-1,3-thiazol-2-imine.
Molecular Properties
| Compound Name | (E)-4-[4-(difluoromethoxy)phenyl]-N-(4-methoxyphenyl)-3-[(E)-(2-nitrophenyl)methylideneamino]-1,3-thiazol-2-imine |
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| PubChem CID | 6905360 |
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| Molecular Formula | C24H18F2N4O4S |
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| Molecular Weight | 496.50 g/mol |
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| Exact Mass | 496.10 |
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| IUPAC Name | (E)-4-[4-(difluoromethoxy)phenyl]-N-(4-methoxyphenyl)-3-[(E)-(2-nitrophenyl)methylideneamino]-1,3-thiazol-2-imine |
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| SMILES | COc1ccc(/N=c2\scc(-c3ccc(OC(F)F)cc3)n2/N=C/c2ccccc2[N+](=O)[O-])cc1 |
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| InChI | InChI=1S/C24H18F2N4O4S/c1-33-19-12-8-18(9-13-19)28-24-29(27-14-17-4-2-3-5-21(17)30(31)32)22(15-35-24)16-6-10-20(11-7-16)34-23(25)26/h2-15,23H,1H3/b27-14+,28-24- |
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| InChIKey | XXAYHOSEZQIMPX-QKKHUYDQSA-N |
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| XLogP | 5.85 |
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| TPSA | 91.25 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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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 | 496.50 |
| LogP ≤ 5 | 5.85 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-4-[4-(difluoromethoxy)phenyl]-N-(4-methoxyphenyl)-3-[(E)-(2-nitrophenyl)methylideneamino]-1,3-thiazol-2-imine?
The IUPAC name of (E)-4-[4-(difluoromethoxy)phenyl]-N-(4-methoxyphenyl)-3-[(E)-(2-nitrophenyl)methylideneamino]-1,3-thiazol-2-imine (CID 6905360) is (E)-4-[4-(difluoromethoxy)phenyl]-N-(4-methoxyphenyl)-3-[(E)-(2-nitrophenyl)methylideneamino]-1,3-thiazol-2-imine.
What is the SMILES notation for (E)-4-[4-(difluoromethoxy)phenyl]-N-(4-methoxyphenyl)-3-[(E)-(2-nitrophenyl)methylideneamino]-1,3-thiazol-2-imine?
The canonical SMILES for (E)-4-[4-(difluoromethoxy)phenyl]-N-(4-methoxyphenyl)-3-[(E)-(2-nitrophenyl)methylideneamino]-1,3-thiazol-2-imine is COc1ccc(/N=c2\scc(-c3ccc(OC(F)F)cc3)n2/N=C/c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of (E)-4-[4-(difluoromethoxy)phenyl]-N-(4-methoxyphenyl)-3-[(E)-(2-nitrophenyl)methylideneamino]-1,3-thiazol-2-imine?
The InChIKey is XXAYHOSEZQIMPX-QKKHUYDQSA-N. The full InChI is InChI=1S/C24H18F2N4O4S/c1-33-19-12-8-18(9-13-19)28-24-29(27-14-17-4-2-3-5-21(17)30(31)32)22(15-35-24)16-6-10-20(11-7-16)34-23(25)26/h2-15,23H,1H3/b27-14+,28-24-.
What are the key properties of (E)-4-[4-(difluoromethoxy)phenyl]-N-(4-methoxyphenyl)-3-[(E)-(2-nitrophenyl)methylideneamino]-1,3-thiazol-2-imine?
(E)-4-[4-(difluoromethoxy)phenyl]-N-(4-methoxyphenyl)-3-[(E)-(2-nitrophenyl)methylideneamino]-1,3-thiazol-2-imine has a molecular weight of 496.50 g/mol, XLogP of 5.85, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-(difluoromethoxy)phenyl]-N-(4-methoxyphenyl)-3-[(E)-(2-nitrophenyl)methylideneamino]-1,3-thiazol-2-imine is sourced from PubChem (CID 6905360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).