About (5S)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
(5S)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 126153943) has the molecular formula C24H18BrClFNO3S
and a molecular weight of 534.83 g/mol. Its IUPAC name is (5S)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione.
Molecular Properties
| Compound Name | (5S)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione |
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| PubChem CID | 126153943 |
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| Molecular Formula | C24H18BrClFNO3S |
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| Molecular Weight | 534.83 g/mol |
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| Exact Mass | 532.99 |
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| IUPAC Name | (5S)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione |
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| SMILES | O=C1S[C@@H](Cc2ccc(OCc3ccc(Cl)cc3)c(Br)c2)C(=O)N1Cc1ccc(F)cc1 |
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| InChI | InChI=1S/C24H18BrClFNO3S/c25-20-11-17(5-10-21(20)31-14-16-1-6-18(26)7-2-16)12-22-23(29)28(24(30)32-22)13-15-3-8-19(27)9-4-15/h1-11,22H,12-14H2/t22-/m0/s1 |
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| InChIKey | YLSQMLKADYRNJN-QFIPXVFZSA-N |
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| XLogP | 6.63 |
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| TPSA | 46.61 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 534.83 |
| LogP ≤ 5 | 6.63 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'thioester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (5S)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5S)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 126153943) is (5S)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5S)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione is O=C1S[C@@H](Cc2ccc(OCc3ccc(Cl)cc3)c(Br)c2)C(=O)N1Cc1ccc(F)cc1.
What is the InChIKey of (5S)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is YLSQMLKADYRNJN-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H18BrClFNO3S/c25-20-11-17(5-10-21(20)31-14-16-1-6-18(26)7-2-16)12-22-23(29)28(24(30)32-22)13-15-3-8-19(27)9-4-15/h1-11,22H,12-14H2/t22-/m0/s1.
What are the key properties of (5S)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
(5S)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 534.83 g/mol, XLogP of 6.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126153943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).