About (E)-2-(1,3-benzothiazol-2-yl)-3-[2-(4-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
(E)-2-(1,3-benzothiazol-2-yl)-3-[2-(4-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile (PubChem CID 6040870) has the molecular formula C24H13FN4O2S
and a molecular weight of 440.46 g/mol. Its IUPAC name is (E)-2-(1,3-benzothiazol-2-yl)-3-[2-(4-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile.
Molecular Properties
| Compound Name | (E)-2-(1,3-benzothiazol-2-yl)-3-[2-(4-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile |
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| PubChem CID | 6040870 |
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| Molecular Formula | C24H13FN4O2S |
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| Molecular Weight | 440.46 g/mol |
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| Exact Mass | 440.07 |
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| IUPAC Name | (E)-2-(1,3-benzothiazol-2-yl)-3-[2-(4-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile |
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| SMILES | N#C/C(=C\c1c(Oc2ccc(F)cc2)nc2ccccn2c1=O)c1nc2ccccc2s1 |
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| InChI | InChI=1S/C24H13FN4O2S/c25-16-8-10-17(11-9-16)31-22-18(24(30)29-12-4-3-7-21(29)28-22)13-15(14-26)23-27-19-5-1-2-6-20(19)32-23/h1-13H/b15-13+ |
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| InChIKey | LMTKFHAUGWMQTM-FYWRMAATSA-N |
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| XLogP | 5.30 |
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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 | 440.46 |
| LogP ≤ 5 | 5.30 |
| 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 (E)-2-(1,3-benzothiazol-2-yl)-3-[2-(4-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile?
The IUPAC name of (E)-2-(1,3-benzothiazol-2-yl)-3-[2-(4-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile (CID 6040870) is (E)-2-(1,3-benzothiazol-2-yl)-3-[2-(4-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(1,3-benzothiazol-2-yl)-3-[2-(4-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(1,3-benzothiazol-2-yl)-3-[2-(4-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile is N#C/C(=C\c1c(Oc2ccc(F)cc2)nc2ccccn2c1=O)c1nc2ccccc2s1.
What is the InChIKey of (E)-2-(1,3-benzothiazol-2-yl)-3-[2-(4-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile?
The InChIKey is LMTKFHAUGWMQTM-FYWRMAATSA-N. The full InChI is InChI=1S/C24H13FN4O2S/c25-16-8-10-17(11-9-16)31-22-18(24(30)29-12-4-3-7-21(29)28-22)13-15(14-26)23-27-19-5-1-2-6-20(19)32-23/h1-13H/b15-13+.
What are the key properties of (E)-2-(1,3-benzothiazol-2-yl)-3-[2-(4-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile?
(E)-2-(1,3-benzothiazol-2-yl)-3-[2-(4-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile has a molecular weight of 440.46 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1,3-benzothiazol-2-yl)-3-[2-(4-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile is sourced from PubChem (CID 6040870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).