About [3-(5-bromo-1,3-thiazol-2-yl)-1-hex-5-ynyl-3-oxidoimidazolidin-3-ium-4-yl] pyridine-4-carboxylate
[3-(5-bromo-1,3-thiazol-2-yl)-1-hex-5-ynyl-3-oxidoimidazolidin-3-ium-4-yl] pyridine-4-carboxylate (PubChem CID 21413280) has the molecular formula C18H19BrN4O3S
and a molecular weight of 451.35 g/mol. Its IUPAC name is [3-(5-bromo-1,3-thiazol-2-yl)-1-hex-5-ynyl-3-oxidoimidazolidin-3-ium-4-yl] pyridine-4-carboxylate.
Molecular Properties
| Compound Name | [3-(5-bromo-1,3-thiazol-2-yl)-1-hex-5-ynyl-3-oxidoimidazolidin-3-ium-4-yl] pyridine-4-carboxylate |
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| PubChem CID | 21413280 |
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| Molecular Formula | C18H19BrN4O3S |
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| Molecular Weight | 451.35 g/mol |
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| Exact Mass | 450.04 |
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| IUPAC Name | [3-(5-bromo-1,3-thiazol-2-yl)-1-hex-5-ynyl-3-oxidoimidazolidin-3-ium-4-yl] pyridine-4-carboxylate |
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| SMILES | C#CCCCCN1CC(OC(=O)c2ccncc2)[N+]([O-])(c2ncc(Br)s2)C1 |
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| InChI | InChI=1S/C18H19BrN4O3S/c1-2-3-4-5-10-22-12-16(26-17(24)14-6-8-20-9-7-14)23(25,13-22)18-21-11-15(19)27-18/h1,6-9,11,16H,3-5,10,12-13H2 |
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| InChIKey | SUTGARCNWIYIST-UHFFFAOYSA-N |
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| XLogP | 3.37 |
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| TPSA | 78.38 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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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 | 451.35 |
| LogP ≤ 5 | 3.37 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [3-(5-bromo-1,3-thiazol-2-yl)-1-hex-5-ynyl-3-oxidoimidazolidin-3-ium-4-yl] pyridine-4-carboxylate?
The IUPAC name of [3-(5-bromo-1,3-thiazol-2-yl)-1-hex-5-ynyl-3-oxidoimidazolidin-3-ium-4-yl] pyridine-4-carboxylate (CID 21413280) is [3-(5-bromo-1,3-thiazol-2-yl)-1-hex-5-ynyl-3-oxidoimidazolidin-3-ium-4-yl] pyridine-4-carboxylate.
What is the SMILES notation for [3-(5-bromo-1,3-thiazol-2-yl)-1-hex-5-ynyl-3-oxidoimidazolidin-3-ium-4-yl] pyridine-4-carboxylate?
The canonical SMILES for [3-(5-bromo-1,3-thiazol-2-yl)-1-hex-5-ynyl-3-oxidoimidazolidin-3-ium-4-yl] pyridine-4-carboxylate is C#CCCCCN1CC(OC(=O)c2ccncc2)[N+]([O-])(c2ncc(Br)s2)C1.
What is the InChIKey of [3-(5-bromo-1,3-thiazol-2-yl)-1-hex-5-ynyl-3-oxidoimidazolidin-3-ium-4-yl] pyridine-4-carboxylate?
The InChIKey is SUTGARCNWIYIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN4O3S/c1-2-3-4-5-10-22-12-16(26-17(24)14-6-8-20-9-7-14)23(25,13-22)18-21-11-15(19)27-18/h1,6-9,11,16H,3-5,10,12-13H2.
What are the key properties of [3-(5-bromo-1,3-thiazol-2-yl)-1-hex-5-ynyl-3-oxidoimidazolidin-3-ium-4-yl] pyridine-4-carboxylate?
[3-(5-bromo-1,3-thiazol-2-yl)-1-hex-5-ynyl-3-oxidoimidazolidin-3-ium-4-yl] pyridine-4-carboxylate has a molecular weight of 451.35 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-bromo-1,3-thiazol-2-yl)-1-hex-5-ynyl-3-oxidoimidazolidin-3-ium-4-yl] pyridine-4-carboxylate is sourced from PubChem (CID 21413280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).