About 2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide iodide
2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide iodide (PubChem CID 122184028) has the molecular formula C18H17IN4O3S
and a molecular weight of 496.33 g/mol. Its IUPAC name is 2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide iodide.
Molecular Properties
| Compound Name | 2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide iodide |
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| PubChem CID | 122184028 |
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| Molecular Formula | C18H17IN4O3S |
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| Molecular Weight | 496.33 g/mol |
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| Exact Mass | 496.01 |
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| IUPAC Name | 2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide iodide |
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| SMILES | COc1ccc(-c2csc(NC(=O)C[n+]3cccc(/C=N/O)c3)n2)cc1.[I-] |
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| InChI | InChI=1S/C18H16N4O3S.HI/c1-25-15-6-4-14(5-7-15)16-12-26-18(20-16)21-17(23)11-22-8-2-3-13(10-22)9-19-24;/h2-10,12H,11H2,1H3,(H-,20,21,23,24);1H/b19-9+; |
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| InChIKey | JCDDVIHVWQLDMU-MYHMWQFYSA-N |
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| XLogP | -0.44 |
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| TPSA | 87.69 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 27 |
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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 | 496.33 |
| LogP ≤ 5 | -0.44 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide iodide?
The IUPAC name of 2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide iodide (CID 122184028) is 2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide iodide.
What is the SMILES notation for 2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide iodide?
The canonical SMILES for 2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide iodide is COc1ccc(-c2csc(NC(=O)C[n+]3cccc(/C=N/O)c3)n2)cc1.[I-].
What is the InChIKey of 2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide iodide?
The InChIKey is JCDDVIHVWQLDMU-MYHMWQFYSA-N. The full InChI is InChI=1S/C18H16N4O3S.HI/c1-25-15-6-4-14(5-7-15)16-12-26-18(20-16)21-17(23)11-22-8-2-3-13(10-22)9-19-24;/h2-10,12H,11H2,1H3,(H-,20,21,23,24);1H/b19-9+;.
What are the key properties of 2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide iodide?
2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide iodide has a molecular weight of 496.33 g/mol, XLogP of -0.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide iodide is sourced from PubChem (CID 122184028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).