About 2-chloro-4-methylbenzonitrile;2-ethyl-4-fluoro-1-methylbenzene;[(3S)-3-methylpyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
2-chloro-4-methylbenzonitrile;2-ethyl-4-fluoro-1-methylbenzene;[(3S)-3-methylpyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone (PubChem CID 143704109) has the molecular formula C26H29ClFN3OS
and a molecular weight of 486.06 g/mol. Its IUPAC name is 2-chloro-4-methylbenzonitrile;2-ethyl-4-fluoro-1-methylbenzene;[(3S)-3-methylpyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone.
Molecular Properties
| Compound Name | 2-chloro-4-methylbenzonitrile;2-ethyl-4-fluoro-1-methylbenzene;[(3S)-3-methylpyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone |
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| PubChem CID | 143704109 |
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| Molecular Formula | C26H29ClFN3OS |
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| Molecular Weight | 486.06 g/mol |
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| Exact Mass | 485.17 |
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| IUPAC Name | 2-chloro-4-methylbenzonitrile;2-ethyl-4-fluoro-1-methylbenzene;[(3S)-3-methylpyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone |
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| SMILES | CCc1cc(F)ccc1C.C[C@H]1CCN(C(=O)c2cscn2)C1.Cc1ccc(C#N)c(Cl)c1 |
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| InChI | InChI=1S/C9H11F.C9H12N2OS.C8H6ClN/c1-3-8-6-9(10)5-4-7(8)2;1-7-2-3-11(4-7)9(12)8-5-13-6-10-8;1-6-2-3-7(5-10)8(9)4-6/h4-6H,3H2,1-2H3;5-7H,2-4H2,1H3;2-4H,1H3/t;7-;/m.0./s1 |
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| InChIKey | DKRHMFZYTCKWCX-IXSARBFQSA-N |
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| XLogP | 6.84 |
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| TPSA | 56.99 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 486.06 |
| LogP ≤ 5 | 6.84 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of 2-chloro-4-methylbenzonitrile;2-ethyl-4-fluoro-1-methylbenzene;[(3S)-3-methylpyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone?
The IUPAC name of 2-chloro-4-methylbenzonitrile;2-ethyl-4-fluoro-1-methylbenzene;[(3S)-3-methylpyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone (CID 143704109) is 2-chloro-4-methylbenzonitrile;2-ethyl-4-fluoro-1-methylbenzene;[(3S)-3-methylpyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone.
What is the SMILES notation for 2-chloro-4-methylbenzonitrile;2-ethyl-4-fluoro-1-methylbenzene;[(3S)-3-methylpyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone?
The canonical SMILES for 2-chloro-4-methylbenzonitrile;2-ethyl-4-fluoro-1-methylbenzene;[(3S)-3-methylpyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone is CCc1cc(F)ccc1C.C[C@H]1CCN(C(=O)c2cscn2)C1.Cc1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-methylbenzonitrile;2-ethyl-4-fluoro-1-methylbenzene;[(3S)-3-methylpyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone?
The InChIKey is DKRHMFZYTCKWCX-IXSARBFQSA-N. The full InChI is InChI=1S/C9H11F.C9H12N2OS.C8H6ClN/c1-3-8-6-9(10)5-4-7(8)2;1-7-2-3-11(4-7)9(12)8-5-13-6-10-8;1-6-2-3-7(5-10)8(9)4-6/h4-6H,3H2,1-2H3;5-7H,2-4H2,1H3;2-4H,1H3/t;7-;/m.0./s1.
What are the key properties of 2-chloro-4-methylbenzonitrile;2-ethyl-4-fluoro-1-methylbenzene;[(3S)-3-methylpyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone?
2-chloro-4-methylbenzonitrile;2-ethyl-4-fluoro-1-methylbenzene;[(3S)-3-methylpyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone has a molecular weight of 486.06 g/mol, XLogP of 6.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methylbenzonitrile;2-ethyl-4-fluoro-1-methylbenzene;[(3S)-3-methylpyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 143704109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).