About (Z)-2-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3-thiazol-2-yl]-3-(4-methylphenyl)prop-2-enenitrile
(Z)-2-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3-thiazol-2-yl]-3-(4-methylphenyl)prop-2-enenitrile (PubChem CID 11958785) has the molecular formula C23H17N3O2S
and a molecular weight of 399.48 g/mol. Its IUPAC name is (Z)-2-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3-thiazol-2-yl]-3-(4-methylphenyl)prop-2-enenitrile.
Molecular Properties
| Compound Name | (Z)-2-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3-thiazol-2-yl]-3-(4-methylphenyl)prop-2-enenitrile |
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| PubChem CID | 11958785 |
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| Molecular Formula | C23H17N3O2S |
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| Molecular Weight | 399.48 g/mol |
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| Exact Mass | 399.10 |
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| IUPAC Name | (Z)-2-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3-thiazol-2-yl]-3-(4-methylphenyl)prop-2-enenitrile |
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| SMILES | Cc1ccc(/C=C(/C#N)c2nc(CCN3C(=O)c4ccccc4C3=O)cs2)cc1 |
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| InChI | InChI=1S/C23H17N3O2S/c1-15-6-8-16(9-7-15)12-17(13-24)21-25-18(14-29-21)10-11-26-22(27)19-4-2-3-5-20(19)23(26)28/h2-9,12,14H,10-11H2,1H3/b17-12- |
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| InChIKey | SEIFLYNAEPMMHG-ATVHPVEESA-N |
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| XLogP | 4.35 |
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| TPSA | 74.06 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 29 |
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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 | 399.48 |
| LogP ≤ 5 | 4.35 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (Z)-2-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3-thiazol-2-yl]-3-(4-methylphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-2-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3-thiazol-2-yl]-3-(4-methylphenyl)prop-2-enenitrile (CID 11958785) is (Z)-2-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3-thiazol-2-yl]-3-(4-methylphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3-thiazol-2-yl]-3-(4-methylphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3-thiazol-2-yl]-3-(4-methylphenyl)prop-2-enenitrile is Cc1ccc(/C=C(/C#N)c2nc(CCN3C(=O)c4ccccc4C3=O)cs2)cc1.
What is the InChIKey of (Z)-2-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3-thiazol-2-yl]-3-(4-methylphenyl)prop-2-enenitrile?
The InChIKey is SEIFLYNAEPMMHG-ATVHPVEESA-N. The full InChI is InChI=1S/C23H17N3O2S/c1-15-6-8-16(9-7-15)12-17(13-24)21-25-18(14-29-21)10-11-26-22(27)19-4-2-3-5-20(19)23(26)28/h2-9,12,14H,10-11H2,1H3/b17-12-.
What are the key properties of (Z)-2-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3-thiazol-2-yl]-3-(4-methylphenyl)prop-2-enenitrile?
(Z)-2-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3-thiazol-2-yl]-3-(4-methylphenyl)prop-2-enenitrile has a molecular weight of 399.48 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3-thiazol-2-yl]-3-(4-methylphenyl)prop-2-enenitrile is sourced from PubChem (CID 11958785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).