About [3-(2-fluoro-6-hydroxyphenyl)-1-pyridin-3-yl-3-[(2-pyridin-2-yl-1,3-thiazole-4-carbonyl)amino]propylidene]azanium
[3-(2-fluoro-6-hydroxyphenyl)-1-pyridin-3-yl-3-[(2-pyridin-2-yl-1,3-thiazole-4-carbonyl)amino]propylidene]azanium (PubChem CID 143708769) has the molecular formula C23H19FN5O2S+
and a molecular weight of 448.50 g/mol. Its IUPAC name is [3-(2-fluoro-6-hydroxyphenyl)-1-pyridin-3-yl-3-[(2-pyridin-2-yl-1,3-thiazole-4-carbonyl)amino]propylidene]azanium.
Molecular Properties
| Compound Name | [3-(2-fluoro-6-hydroxyphenyl)-1-pyridin-3-yl-3-[(2-pyridin-2-yl-1,3-thiazole-4-carbonyl)amino]propylidene]azanium |
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| PubChem CID | 143708769 |
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| Molecular Formula | C23H19FN5O2S+ |
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| Molecular Weight | 448.50 g/mol |
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| Exact Mass | 448.12 |
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| IUPAC Name | [3-(2-fluoro-6-hydroxyphenyl)-1-pyridin-3-yl-3-[(2-pyridin-2-yl-1,3-thiazole-4-carbonyl)amino]propylidene]azanium |
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| SMILES | [NH2+]=C(CC(NC(=O)c1csc(-c2ccccn2)n1)c1c(O)cccc1F)c1cccnc1 |
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| InChI | InChI=1S/C23H18FN5O2S/c24-15-6-3-8-20(30)21(15)18(11-16(25)14-5-4-9-26-12-14)28-22(31)19-13-32-23(29-19)17-7-1-2-10-27-17/h1-10,12-13,18,25,30H,11H2,(H,28,31)/p+1 |
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| InChIKey | VIBSUHWGXFJESJ-UHFFFAOYSA-O |
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| XLogP | 2.55 |
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| TPSA | 113.59 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 32 |
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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 | 448.50 |
| LogP ≤ 5 | 2.55 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [3-(2-fluoro-6-hydroxyphenyl)-1-pyridin-3-yl-3-[(2-pyridin-2-yl-1,3-thiazole-4-carbonyl)amino]propylidene]azanium?
The IUPAC name of [3-(2-fluoro-6-hydroxyphenyl)-1-pyridin-3-yl-3-[(2-pyridin-2-yl-1,3-thiazole-4-carbonyl)amino]propylidene]azanium (CID 143708769) is [3-(2-fluoro-6-hydroxyphenyl)-1-pyridin-3-yl-3-[(2-pyridin-2-yl-1,3-thiazole-4-carbonyl)amino]propylidene]azanium.
What is the SMILES notation for [3-(2-fluoro-6-hydroxyphenyl)-1-pyridin-3-yl-3-[(2-pyridin-2-yl-1,3-thiazole-4-carbonyl)amino]propylidene]azanium?
The canonical SMILES for [3-(2-fluoro-6-hydroxyphenyl)-1-pyridin-3-yl-3-[(2-pyridin-2-yl-1,3-thiazole-4-carbonyl)amino]propylidene]azanium is [NH2+]=C(CC(NC(=O)c1csc(-c2ccccn2)n1)c1c(O)cccc1F)c1cccnc1.
What is the InChIKey of [3-(2-fluoro-6-hydroxyphenyl)-1-pyridin-3-yl-3-[(2-pyridin-2-yl-1,3-thiazole-4-carbonyl)amino]propylidene]azanium?
The InChIKey is VIBSUHWGXFJESJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H18FN5O2S/c24-15-6-3-8-20(30)21(15)18(11-16(25)14-5-4-9-26-12-14)28-22(31)19-13-32-23(29-19)17-7-1-2-10-27-17/h1-10,12-13,18,25,30H,11H2,(H,28,31)/p+1.
What are the key properties of [3-(2-fluoro-6-hydroxyphenyl)-1-pyridin-3-yl-3-[(2-pyridin-2-yl-1,3-thiazole-4-carbonyl)amino]propylidene]azanium?
[3-(2-fluoro-6-hydroxyphenyl)-1-pyridin-3-yl-3-[(2-pyridin-2-yl-1,3-thiazole-4-carbonyl)amino]propylidene]azanium has a molecular weight of 448.50 g/mol, XLogP of 2.55, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-fluoro-6-hydroxyphenyl)-1-pyridin-3-yl-3-[(2-pyridin-2-yl-1,3-thiazole-4-carbonyl)amino]propylidene]azanium is sourced from PubChem (CID 143708769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).