About 2-[(E)-3-[4-(1-ethylbenzimidazol-2-yl)-2-morpholin-4-yl-1,3-thiazol-5-yl]-1-phenylprop-2-enylidene]propanedinitrile
2-[(E)-3-[4-(1-ethylbenzimidazol-2-yl)-2-morpholin-4-yl-1,3-thiazol-5-yl]-1-phenylprop-2-enylidene]propanedinitrile (PubChem CID 132596571) has the molecular formula C28H24N6OS
and a molecular weight of 492.61 g/mol. Its IUPAC name is 2-[(E)-3-[4-(1-ethylbenzimidazol-2-yl)-2-morpholin-4-yl-1,3-thiazol-5-yl]-1-phenylprop-2-enylidene]propanedinitrile.
Molecular Properties
| Compound Name | 2-[(E)-3-[4-(1-ethylbenzimidazol-2-yl)-2-morpholin-4-yl-1,3-thiazol-5-yl]-1-phenylprop-2-enylidene]propanedinitrile |
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| PubChem CID | 132596571 |
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| Molecular Formula | C28H24N6OS |
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| Molecular Weight | 492.61 g/mol |
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| Exact Mass | 492.17 |
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| IUPAC Name | 2-[(E)-3-[4-(1-ethylbenzimidazol-2-yl)-2-morpholin-4-yl-1,3-thiazol-5-yl]-1-phenylprop-2-enylidene]propanedinitrile |
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| SMILES | CCn1c(-c2nc(N3CCOCC3)sc2/C=C/C(=C(C#N)C#N)c2ccccc2)nc2ccccc21 |
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| InChI | InChI=1S/C28H24N6OS/c1-2-34-24-11-7-6-10-23(24)31-27(34)26-25(36-28(32-26)33-14-16-35-17-15-33)13-12-22(21(18-29)19-30)20-8-4-3-5-9-20/h3-13H,2,14-17H2,1H3/b13-12+ |
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| InChIKey | COHBGHUCRDKZEX-OUKQBFOZSA-N |
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| XLogP | 5.53 |
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| TPSA | 90.76 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 492.61 |
| LogP ≤ 5 | 5.53 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[(E)-3-[4-(1-ethylbenzimidazol-2-yl)-2-morpholin-4-yl-1,3-thiazol-5-yl]-1-phenylprop-2-enylidene]propanedinitrile?
The IUPAC name of 2-[(E)-3-[4-(1-ethylbenzimidazol-2-yl)-2-morpholin-4-yl-1,3-thiazol-5-yl]-1-phenylprop-2-enylidene]propanedinitrile (CID 132596571) is 2-[(E)-3-[4-(1-ethylbenzimidazol-2-yl)-2-morpholin-4-yl-1,3-thiazol-5-yl]-1-phenylprop-2-enylidene]propanedinitrile.
What is the SMILES notation for 2-[(E)-3-[4-(1-ethylbenzimidazol-2-yl)-2-morpholin-4-yl-1,3-thiazol-5-yl]-1-phenylprop-2-enylidene]propanedinitrile?
The canonical SMILES for 2-[(E)-3-[4-(1-ethylbenzimidazol-2-yl)-2-morpholin-4-yl-1,3-thiazol-5-yl]-1-phenylprop-2-enylidene]propanedinitrile is CCn1c(-c2nc(N3CCOCC3)sc2/C=C/C(=C(C#N)C#N)c2ccccc2)nc2ccccc21.
What is the InChIKey of 2-[(E)-3-[4-(1-ethylbenzimidazol-2-yl)-2-morpholin-4-yl-1,3-thiazol-5-yl]-1-phenylprop-2-enylidene]propanedinitrile?
The InChIKey is COHBGHUCRDKZEX-OUKQBFOZSA-N. The full InChI is InChI=1S/C28H24N6OS/c1-2-34-24-11-7-6-10-23(24)31-27(34)26-25(36-28(32-26)33-14-16-35-17-15-33)13-12-22(21(18-29)19-30)20-8-4-3-5-9-20/h3-13H,2,14-17H2,1H3/b13-12+.
What are the key properties of 2-[(E)-3-[4-(1-ethylbenzimidazol-2-yl)-2-morpholin-4-yl-1,3-thiazol-5-yl]-1-phenylprop-2-enylidene]propanedinitrile?
2-[(E)-3-[4-(1-ethylbenzimidazol-2-yl)-2-morpholin-4-yl-1,3-thiazol-5-yl]-1-phenylprop-2-enylidene]propanedinitrile has a molecular weight of 492.61 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-[4-(1-ethylbenzimidazol-2-yl)-2-morpholin-4-yl-1,3-thiazol-5-yl]-1-phenylprop-2-enylidene]propanedinitrile is sourced from PubChem (CID 132596571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).