About 1-[(2S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propan-1-one
1-[(2S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propan-1-one (PubChem CID 153220318) has the molecular formula C21H18ClF3N2O3S3
and a molecular weight of 535.03 g/mol. Its IUPAC name is 1-[(2S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propan-1-one.
Molecular Properties
| Compound Name | 1-[(2S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propan-1-one |
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| PubChem CID | 153220318 |
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| Molecular Formula | C21H18ClF3N2O3S3 |
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| Molecular Weight | 535.03 g/mol |
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| Exact Mass | 534.01 |
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| IUPAC Name | 1-[(2S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propan-1-one |
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| SMILES | O=C(CCc1csc(-c2ccc(C(F)(F)F)cc2)n1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1 |
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| InChI | InChI=1S/C21H18ClF3N2O3S3/c22-18-9-10-19(32-18)33(29,30)27-11-1-2-16(27)17(28)8-7-15-12-31-20(26-15)13-3-5-14(6-4-13)21(23,24)25/h3-6,9-10,12,16H,1-2,7-8,11H2/t16-/m0/s1 |
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| InChIKey | WNNIKWOIZANFIY-INIZCTEOSA-N |
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| XLogP | 5.90 |
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| TPSA | 67.34 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 535.03 |
| LogP ≤ 5 | 5.90 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 1-[(2S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propan-1-one?
The IUPAC name of 1-[(2S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propan-1-one (CID 153220318) is 1-[(2S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propan-1-one.
What is the SMILES notation for 1-[(2S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propan-1-one?
The canonical SMILES for 1-[(2S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propan-1-one is O=C(CCc1csc(-c2ccc(C(F)(F)F)cc2)n1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of 1-[(2S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propan-1-one?
The InChIKey is WNNIKWOIZANFIY-INIZCTEOSA-N. The full InChI is InChI=1S/C21H18ClF3N2O3S3/c22-18-9-10-19(32-18)33(29,30)27-11-1-2-16(27)17(28)8-7-15-12-31-20(26-15)13-3-5-14(6-4-13)21(23,24)25/h3-6,9-10,12,16H,1-2,7-8,11H2/t16-/m0/s1.
What are the key properties of 1-[(2S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propan-1-one?
1-[(2S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propan-1-one has a molecular weight of 535.03 g/mol, XLogP of 5.90, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propan-1-one is sourced from PubChem (CID 153220318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).