About methyl (2E)-2-methoxyimino-2-[3-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]acetate
methyl (2E)-2-methoxyimino-2-[3-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]acetate (PubChem CID 175121576) has the molecular formula C21H21N3O6S
and a molecular weight of 443.48 g/mol. Its IUPAC name is methyl (2E)-2-methoxyimino-2-[3-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]acetate.
Molecular Properties
| Compound Name | methyl (2E)-2-methoxyimino-2-[3-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]acetate |
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| PubChem CID | 175121576 |
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| Molecular Formula | C21H21N3O6S |
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| Molecular Weight | 443.48 g/mol |
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| Exact Mass | 443.12 |
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| IUPAC Name | methyl (2E)-2-methoxyimino-2-[3-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]acetate |
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| SMILES | CO/N=C(/C(=O)OC)c1cccc(CSc2nnc(COc3ccc(OC)cc3)o2)c1 |
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| InChI | InChI=1S/C21H21N3O6S/c1-26-16-7-9-17(10-8-16)29-12-18-22-23-21(30-18)31-13-14-5-4-6-15(11-14)19(24-28-3)20(25)27-2/h4-11H,12-13H2,1-3H3/b24-19+ |
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| InChIKey | BRCAIQHJDXDGQS-LYBHJNIJSA-N |
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| XLogP | 3.47 |
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| TPSA | 105.27 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 443.48 |
| LogP ≤ 5 | 3.47 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', '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 methyl (2E)-2-methoxyimino-2-[3-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]acetate?
The IUPAC name of methyl (2E)-2-methoxyimino-2-[3-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]acetate (CID 175121576) is methyl (2E)-2-methoxyimino-2-[3-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]acetate.
What is the SMILES notation for methyl (2E)-2-methoxyimino-2-[3-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]acetate?
The canonical SMILES for methyl (2E)-2-methoxyimino-2-[3-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]acetate is CO/N=C(/C(=O)OC)c1cccc(CSc2nnc(COc3ccc(OC)cc3)o2)c1.
What is the InChIKey of methyl (2E)-2-methoxyimino-2-[3-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]acetate?
The InChIKey is BRCAIQHJDXDGQS-LYBHJNIJSA-N. The full InChI is InChI=1S/C21H21N3O6S/c1-26-16-7-9-17(10-8-16)29-12-18-22-23-21(30-18)31-13-14-5-4-6-15(11-14)19(24-28-3)20(25)27-2/h4-11H,12-13H2,1-3H3/b24-19+.
What are the key properties of methyl (2E)-2-methoxyimino-2-[3-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]acetate?
methyl (2E)-2-methoxyimino-2-[3-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]acetate has a molecular weight of 443.48 g/mol, XLogP of 3.47, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-methoxyimino-2-[3-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]acetate is sourced from PubChem (CID 175121576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).