About (E)-3-[5-(4-methylphenyl)furan-2-yl]-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
(E)-3-[5-(4-methylphenyl)furan-2-yl]-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 18864081) has the molecular formula C26H16N2O3S
and a molecular weight of 436.49 g/mol. Its IUPAC name is (E)-3-[5-(4-methylphenyl)furan-2-yl]-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile.
Molecular Properties
| Compound Name | (E)-3-[5-(4-methylphenyl)furan-2-yl]-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile |
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| PubChem CID | 18864081 |
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| Molecular Formula | C26H16N2O3S |
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| Molecular Weight | 436.49 g/mol |
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| Exact Mass | 436.09 |
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| IUPAC Name | (E)-3-[5-(4-methylphenyl)furan-2-yl]-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile |
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| SMILES | Cc1ccc(-c2ccc(/C=C(\C#N)c3nc(-c4cc5ccccc5oc4=O)cs3)o2)cc1 |
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| InChI | InChI=1S/C26H16N2O3S/c1-16-6-8-17(9-7-16)24-11-10-20(30-24)12-19(14-27)25-28-22(15-32-25)21-13-18-4-2-3-5-23(18)31-26(21)29/h2-13,15H,1H3/b19-12+ |
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| InChIKey | HCEZJHHPRLVFFR-XDHOZWIPSA-N |
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| XLogP | 6.55 |
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| TPSA | 80.03 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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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 | 436.49 |
| LogP ≤ 5 | 6.55 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-3-[5-(4-methylphenyl)furan-2-yl]-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The IUPAC name of (E)-3-[5-(4-methylphenyl)furan-2-yl]-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 18864081) is (E)-3-[5-(4-methylphenyl)furan-2-yl]-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[5-(4-methylphenyl)furan-2-yl]-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[5-(4-methylphenyl)furan-2-yl]-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile is Cc1ccc(-c2ccc(/C=C(\C#N)c3nc(-c4cc5ccccc5oc4=O)cs3)o2)cc1.
What is the InChIKey of (E)-3-[5-(4-methylphenyl)furan-2-yl]-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The InChIKey is HCEZJHHPRLVFFR-XDHOZWIPSA-N. The full InChI is InChI=1S/C26H16N2O3S/c1-16-6-8-17(9-7-16)24-11-10-20(30-24)12-19(14-27)25-28-22(15-32-25)21-13-18-4-2-3-5-23(18)31-26(21)29/h2-13,15H,1H3/b19-12+.
What are the key properties of (E)-3-[5-(4-methylphenyl)furan-2-yl]-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile?
(E)-3-[5-(4-methylphenyl)furan-2-yl]-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 436.49 g/mol, XLogP of 6.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(4-methylphenyl)furan-2-yl]-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 18864081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).