About 4-[[5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
4-[[5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 2873792) has the molecular formula C21H18F2N2O3S2
and a molecular weight of 448.52 g/mol. Its IUPAC name is 4-[[5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid.
Molecular Properties
| Compound Name | 4-[[5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid |
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| PubChem CID | 2873792 |
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| Molecular Formula | C21H18F2N2O3S2 |
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| Molecular Weight | 448.52 g/mol |
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| Exact Mass | 448.07 |
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| IUPAC Name | 4-[[5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid |
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| SMILES | C=CCN1C(=O)C(Cc2ccc(SC(F)F)cc2)S/C1=N\c1ccc(C(=O)O)cc1 |
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| InChI | InChI=1S/C21H18F2N2O3S2/c1-2-11-25-18(26)17(12-13-3-9-16(10-4-13)29-20(22)23)30-21(25)24-15-7-5-14(6-8-15)19(27)28/h2-10,17,20H,1,11-12H2,(H,27,28)/b24-21- |
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| InChIKey | HBKZEXDNNIEMKH-FLFQWRMESA-N |
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| XLogP | 5.06 |
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| TPSA | 69.97 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 448.52 |
| LogP ≤ 5 | 5.06 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[[5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The IUPAC name of 4-[[5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 2873792) is 4-[[5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 4-[[5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The canonical SMILES for 4-[[5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid is C=CCN1C(=O)C(Cc2ccc(SC(F)F)cc2)S/C1=N\c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The InChIKey is HBKZEXDNNIEMKH-FLFQWRMESA-N. The full InChI is InChI=1S/C21H18F2N2O3S2/c1-2-11-25-18(26)17(12-13-3-9-16(10-4-13)29-20(22)23)30-21(25)24-15-7-5-14(6-8-15)19(27)28/h2-10,17,20H,1,11-12H2,(H,27,28)/b24-21-.
What are the key properties of 4-[[5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
4-[[5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 448.52 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 2873792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).