About (1E)-1-[2-(2-acetyloxyethyldisulfanyl)ethoxy]-N-[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylmethanimidate
(1E)-1-[2-(2-acetyloxyethyldisulfanyl)ethoxy]-N-[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylmethanimidate (PubChem CID 143197263) has the molecular formula C23H23N2O7S3-
and a molecular weight of 535.65 g/mol. Its IUPAC name is (1E)-1-[2-(2-acetyloxyethyldisulfanyl)ethoxy]-N-[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylmethanimidate.
Molecular Properties
| Compound Name | (1E)-1-[2-(2-acetyloxyethyldisulfanyl)ethoxy]-N-[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylmethanimidate |
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| PubChem CID | 143197263 |
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| Molecular Formula | C23H23N2O7S3- |
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| Molecular Weight | 535.65 g/mol |
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| Exact Mass | 535.07 |
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| IUPAC Name | (1E)-1-[2-(2-acetyloxyethyldisulfanyl)ethoxy]-N-[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylmethanimidate |
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| SMILES | CC(=O)OCCSSCCO/C([O-])=N/S(=O)(=O)c1ccc(-c2noc(C)c2-c2ccccc2)cc1 |
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| InChI | InChI=1S/C23H24N2O7S3/c1-16-21(18-6-4-3-5-7-18)22(24-32-16)19-8-10-20(11-9-19)35(28,29)25-23(27)31-13-15-34-33-14-12-30-17(2)26/h3-11H,12-15H2,1-2H3,(H,25,27)/p-1 |
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| InChIKey | YTUVXEUVAVIMHK-UHFFFAOYSA-M |
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| XLogP | 3.68 |
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| TPSA | 131.12 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 11 |
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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 | 535.65 |
| LogP ≤ 5 | 3.68 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (1E)-1-[2-(2-acetyloxyethyldisulfanyl)ethoxy]-N-[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylmethanimidate?
The IUPAC name of (1E)-1-[2-(2-acetyloxyethyldisulfanyl)ethoxy]-N-[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylmethanimidate (CID 143197263) is (1E)-1-[2-(2-acetyloxyethyldisulfanyl)ethoxy]-N-[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylmethanimidate.
What is the SMILES notation for (1E)-1-[2-(2-acetyloxyethyldisulfanyl)ethoxy]-N-[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylmethanimidate?
The canonical SMILES for (1E)-1-[2-(2-acetyloxyethyldisulfanyl)ethoxy]-N-[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylmethanimidate is CC(=O)OCCSSCCO/C([O-])=N/S(=O)(=O)c1ccc(-c2noc(C)c2-c2ccccc2)cc1.
What is the InChIKey of (1E)-1-[2-(2-acetyloxyethyldisulfanyl)ethoxy]-N-[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylmethanimidate?
The InChIKey is YTUVXEUVAVIMHK-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H24N2O7S3/c1-16-21(18-6-4-3-5-7-18)22(24-32-16)19-8-10-20(11-9-19)35(28,29)25-23(27)31-13-15-34-33-14-12-30-17(2)26/h3-11H,12-15H2,1-2H3,(H,25,27)/p-1.
What are the key properties of (1E)-1-[2-(2-acetyloxyethyldisulfanyl)ethoxy]-N-[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylmethanimidate?
(1E)-1-[2-(2-acetyloxyethyldisulfanyl)ethoxy]-N-[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylmethanimidate has a molecular weight of 535.65 g/mol, XLogP of 3.68, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-[2-(2-acetyloxyethyldisulfanyl)ethoxy]-N-[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylmethanimidate is sourced from PubChem (CID 143197263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).