About [(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino] 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoate
[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino] 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoate (PubChem CID 155591411) has the molecular formula C22H17ClF3N3O4S
and a molecular weight of 511.91 g/mol. Its IUPAC name is [(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino] 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoate.
Molecular Properties
| Compound Name | [(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino] 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoate |
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| PubChem CID | 155591411 |
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| Molecular Formula | C22H17ClF3N3O4S |
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| Molecular Weight | 511.91 g/mol |
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| Exact Mass | 511.06 |
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| IUPAC Name | [(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino] 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoate |
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| SMILES | COc1cc(OC)nc(Sc2cccc(Cl)c2C(=O)O/N=C(\C)c2ccc(C(F)(F)F)cc2)n1 |
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| InChI | InChI=1S/C22H17ClF3N3O4S/c1-12(13-7-9-14(10-8-13)22(24,25)26)29-33-20(30)19-15(23)5-4-6-16(19)34-21-27-17(31-2)11-18(28-21)32-3/h4-11H,1-3H3/b29-12+ |
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| InChIKey | CHXFZMSYLFEBII-XKJRVUDJSA-N |
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| XLogP | 5.90 |
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| TPSA | 82.90 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 511.91 |
| LogP ≤ 5 | 5.90 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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)-1-[4-(trifluoromethyl)phenyl]ethylideneamino] 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoate?
The IUPAC name of [(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino] 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoate (CID 155591411) is [(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino] 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoate.
What is the SMILES notation for [(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino] 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoate?
The canonical SMILES for [(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino] 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoate is COc1cc(OC)nc(Sc2cccc(Cl)c2C(=O)O/N=C(\C)c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of [(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino] 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoate?
The InChIKey is CHXFZMSYLFEBII-XKJRVUDJSA-N. The full InChI is InChI=1S/C22H17ClF3N3O4S/c1-12(13-7-9-14(10-8-13)22(24,25)26)29-33-20(30)19-15(23)5-4-6-16(19)34-21-27-17(31-2)11-18(28-21)32-3/h4-11H,1-3H3/b29-12+.
What are the key properties of [(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino] 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoate?
[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino] 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoate has a molecular weight of 511.91 g/mol, XLogP of 5.90, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino] 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoate is sourced from PubChem (CID 155591411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).