About 3-(3-chlorophenyl)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-7-(4-fluorophenoxy)-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one
3-(3-chlorophenyl)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-7-(4-fluorophenoxy)-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one (PubChem CID 175046348) has the molecular formula C24H15Cl2FN3O3S+
and a molecular weight of 515.37 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-7-(4-fluorophenoxy)-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one.
Molecular Properties
| Compound Name | 3-(3-chlorophenyl)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-7-(4-fluorophenoxy)-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one |
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| PubChem CID | 175046348 |
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| Molecular Formula | C24H15Cl2FN3O3S+ |
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| Molecular Weight | 515.37 g/mol |
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| Exact Mass | 514.02 |
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| IUPAC Name | 3-(3-chlorophenyl)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-7-(4-fluorophenoxy)-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one |
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| SMILES | O=c1c(-c2cccc(Cl)c2)c(O)[n+](Cc2cnc(Cl)s2)c2ccc(Oc3ccc(F)cc3)cn12 |
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| InChI | InChI=1S/C24H14Cl2FN3O3S/c25-15-3-1-2-14(10-15)21-22(31)29-12-18(33-17-6-4-16(27)5-7-17)8-9-20(29)30(23(21)32)13-19-11-28-24(26)34-19/h1-12H,13H2/p+1 |
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| InChIKey | PQVNOBIXNHYYMC-UHFFFAOYSA-O |
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| XLogP | 5.70 |
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| TPSA | 67.71 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 515.37 |
| LogP ≤ 5 | 5.70 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-(3-chlorophenyl)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-7-(4-fluorophenoxy)-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one?
The IUPAC name of 3-(3-chlorophenyl)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-7-(4-fluorophenoxy)-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one (CID 175046348) is 3-(3-chlorophenyl)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-7-(4-fluorophenoxy)-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one.
What is the SMILES notation for 3-(3-chlorophenyl)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-7-(4-fluorophenoxy)-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one?
The canonical SMILES for 3-(3-chlorophenyl)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-7-(4-fluorophenoxy)-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one is O=c1c(-c2cccc(Cl)c2)c(O)[n+](Cc2cnc(Cl)s2)c2ccc(Oc3ccc(F)cc3)cn12.
What is the InChIKey of 3-(3-chlorophenyl)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-7-(4-fluorophenoxy)-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one?
The InChIKey is PQVNOBIXNHYYMC-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H14Cl2FN3O3S/c25-15-3-1-2-14(10-15)21-22(31)29-12-18(33-17-6-4-16(27)5-7-17)8-9-20(29)30(23(21)32)13-19-11-28-24(26)34-19/h1-12H,13H2/p+1.
What are the key properties of 3-(3-chlorophenyl)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-7-(4-fluorophenoxy)-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one?
3-(3-chlorophenyl)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-7-(4-fluorophenoxy)-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one has a molecular weight of 515.37 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-7-(4-fluorophenoxy)-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one is sourced from PubChem (CID 175046348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).