About 5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 4116354) has the molecular formula C24H15BrCl2FNO3S
and a molecular weight of 567.26 g/mol. Its IUPAC name is 5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione.
Molecular Properties
| Compound Name | 5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione |
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| PubChem CID | 4116354 |
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| Molecular Formula | C24H15BrCl2FNO3S |
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| Molecular Weight | 567.26 g/mol |
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| Exact Mass | 564.93 |
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| IUPAC Name | 5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione |
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| SMILES | O=C1SC(=Cc2ccc(OCc3ccc(Cl)cc3)c(Br)c2)C(=O)N1Cc1c(F)cccc1Cl |
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| InChI | InChI=1S/C24H15BrCl2FNO3S/c25-18-10-15(6-9-21(18)32-13-14-4-7-16(26)8-5-14)11-22-23(30)29(24(31)33-22)12-17-19(27)2-1-3-20(17)28/h1-11H,12-13H2 |
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| InChIKey | KNWUMNHOPGOFSJ-UHFFFAOYSA-N |
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| XLogP | 7.71 |
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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 | 6 |
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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 | 567.26 |
| LogP ≤ 5 | 7.71 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 4116354) is 5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione is O=C1SC(=Cc2ccc(OCc3ccc(Cl)cc3)c(Br)c2)C(=O)N1Cc1c(F)cccc1Cl.
What is the InChIKey of 5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is KNWUMNHOPGOFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15BrCl2FNO3S/c25-18-10-15(6-9-21(18)32-13-14-4-7-16(26)8-5-14)11-22-23(30)29(24(31)33-22)12-17-19(27)2-1-3-20(17)28/h1-11H,12-13H2.
What are the key properties of 5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 567.26 g/mol, XLogP of 7.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 4116354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).