About 2-(1,3-benzothiazol-2-yl)-3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
2-(1,3-benzothiazol-2-yl)-3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile (PubChem CID 4729295) has the molecular formula C24H13ClN4O2S
and a molecular weight of 456.91 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile.
Molecular Properties
| Compound Name | 2-(1,3-benzothiazol-2-yl)-3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile |
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| PubChem CID | 4729295 |
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| Molecular Formula | C24H13ClN4O2S |
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| Molecular Weight | 456.91 g/mol |
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| Exact Mass | 456.04 |
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| IUPAC Name | 2-(1,3-benzothiazol-2-yl)-3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile |
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| SMILES | N#CC(=Cc1c(Oc2ccccc2Cl)nc2ccccn2c1=O)c1nc2ccccc2s1 |
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| InChI | InChI=1S/C24H13ClN4O2S/c25-17-7-1-3-9-19(17)31-22-16(24(30)29-12-6-5-11-21(29)28-22)13-15(14-26)23-27-18-8-2-4-10-20(18)32-23/h1-13H |
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| InChIKey | RCTZJPWZSLJISV-UHFFFAOYSA-N |
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| XLogP | 5.81 |
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| TPSA | 80.28 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 456.91 |
| LogP ≤ 5 | 5.81 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile (CID 4729295) is 2-(1,3-benzothiazol-2-yl)-3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile is N#CC(=Cc1c(Oc2ccccc2Cl)nc2ccccn2c1=O)c1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile?
The InChIKey is RCTZJPWZSLJISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13ClN4O2S/c25-17-7-1-3-9-19(17)31-22-16(24(30)29-12-6-5-11-21(29)28-22)13-15(14-26)23-27-18-8-2-4-10-20(18)32-23/h1-13H.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile?
2-(1,3-benzothiazol-2-yl)-3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile has a molecular weight of 456.91 g/mol, XLogP of 5.81, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile is sourced from PubChem (CID 4729295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).