About 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-3-(2-nitro-1-phenylethyl)pyrido[1,2-a]pyrimidin-1-ium-4-one
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-3-(2-nitro-1-phenylethyl)pyrido[1,2-a]pyrimidin-1-ium-4-one (PubChem CID 156693072) has the molecular formula C20H16ClN4O4S+
and a molecular weight of 443.89 g/mol. Its IUPAC name is 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-3-(2-nitro-1-phenylethyl)pyrido[1,2-a]pyrimidin-1-ium-4-one.
Molecular Properties
| Compound Name | 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-3-(2-nitro-1-phenylethyl)pyrido[1,2-a]pyrimidin-1-ium-4-one |
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| PubChem CID | 156693072 |
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| Molecular Formula | C20H16ClN4O4S+ |
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| Molecular Weight | 443.89 g/mol |
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| Exact Mass | 443.06 |
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| IUPAC Name | 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-3-(2-nitro-1-phenylethyl)pyrido[1,2-a]pyrimidin-1-ium-4-one |
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| SMILES | O=c1c(C(C[N+](=O)[O-])c2ccccc2)c(O)[n+](Cc2cnc(Cl)s2)c2ccccn12 |
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| InChI | InChI=1S/C20H15ClN4O4S/c21-20-22-10-14(30-20)11-24-16-8-4-5-9-23(16)18(26)17(19(24)27)15(12-25(28)29)13-6-2-1-3-7-13/h1-10,15H,11-12H2/p+1 |
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| InChIKey | QCTFEHMIQVBTGI-UHFFFAOYSA-O |
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| XLogP | 2.86 |
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| TPSA | 101.62 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 30 |
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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 | 443.89 |
| LogP ≤ 5 | 2.86 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', '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 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-3-(2-nitro-1-phenylethyl)pyrido[1,2-a]pyrimidin-1-ium-4-one?
The IUPAC name of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-3-(2-nitro-1-phenylethyl)pyrido[1,2-a]pyrimidin-1-ium-4-one (CID 156693072) is 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-3-(2-nitro-1-phenylethyl)pyrido[1,2-a]pyrimidin-1-ium-4-one.
What is the SMILES notation for 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-3-(2-nitro-1-phenylethyl)pyrido[1,2-a]pyrimidin-1-ium-4-one?
The canonical SMILES for 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-3-(2-nitro-1-phenylethyl)pyrido[1,2-a]pyrimidin-1-ium-4-one is O=c1c(C(C[N+](=O)[O-])c2ccccc2)c(O)[n+](Cc2cnc(Cl)s2)c2ccccn12.
What is the InChIKey of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-3-(2-nitro-1-phenylethyl)pyrido[1,2-a]pyrimidin-1-ium-4-one?
The InChIKey is QCTFEHMIQVBTGI-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H15ClN4O4S/c21-20-22-10-14(30-20)11-24-16-8-4-5-9-23(16)18(26)17(19(24)27)15(12-25(28)29)13-6-2-1-3-7-13/h1-10,15H,11-12H2/p+1.
What are the key properties of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-3-(2-nitro-1-phenylethyl)pyrido[1,2-a]pyrimidin-1-ium-4-one?
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-3-(2-nitro-1-phenylethyl)pyrido[1,2-a]pyrimidin-1-ium-4-one has a molecular weight of 443.89 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-3-(2-nitro-1-phenylethyl)pyrido[1,2-a]pyrimidin-1-ium-4-one is sourced from PubChem (CID 156693072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).