About 4-[[3-benzoyl-5-[[2-hydroxy-5-[(4-methoxyphenyl)diazenyl]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
4-[[3-benzoyl-5-[[2-hydroxy-5-[(4-methoxyphenyl)diazenyl]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 172511061) has the molecular formula C31H22N4O6S
and a molecular weight of 578.61 g/mol. Its IUPAC name is 4-[[3-benzoyl-5-[[2-hydroxy-5-[(4-methoxyphenyl)diazenyl]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.
Molecular Properties
| Compound Name | 4-[[3-benzoyl-5-[[2-hydroxy-5-[(4-methoxyphenyl)diazenyl]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid |
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| PubChem CID | 172511061 |
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| Molecular Formula | C31H22N4O6S |
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| Molecular Weight | 578.61 g/mol |
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| Exact Mass | 578.13 |
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| IUPAC Name | 4-[[3-benzoyl-5-[[2-hydroxy-5-[(4-methoxyphenyl)diazenyl]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid |
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| SMILES | COc1ccc(/N=N/c2ccc(O)c(C=C3S/C(=N\c4ccc(C(=O)O)cc4)N(C(=O)c4ccccc4)C3=O)c2)cc1 |
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| InChI | InChI=1S/C31H22N4O6S/c1-41-25-14-11-23(12-15-25)33-34-24-13-16-26(36)21(17-24)18-27-29(38)35(28(37)19-5-3-2-4-6-19)31(42-27)32-22-9-7-20(8-10-22)30(39)40/h2-18,36H,1H3,(H,39,40)/b27-18?,32-31-,34-33+ |
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| InChIKey | ARTQMTUWNCCDPA-XNHQBRCDSA-N |
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| XLogP | 6.96 |
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| TPSA | 141.22 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 578.61 |
| LogP ≤ 5 | 6.96 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[[3-benzoyl-5-[[2-hydroxy-5-[(4-methoxyphenyl)diazenyl]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The IUPAC name of 4-[[3-benzoyl-5-[[2-hydroxy-5-[(4-methoxyphenyl)diazenyl]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 172511061) is 4-[[3-benzoyl-5-[[2-hydroxy-5-[(4-methoxyphenyl)diazenyl]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 4-[[3-benzoyl-5-[[2-hydroxy-5-[(4-methoxyphenyl)diazenyl]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The canonical SMILES for 4-[[3-benzoyl-5-[[2-hydroxy-5-[(4-methoxyphenyl)diazenyl]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is COc1ccc(/N=N/c2ccc(O)c(C=C3S/C(=N\c4ccc(C(=O)O)cc4)N(C(=O)c4ccccc4)C3=O)c2)cc1.
What is the InChIKey of 4-[[3-benzoyl-5-[[2-hydroxy-5-[(4-methoxyphenyl)diazenyl]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The InChIKey is ARTQMTUWNCCDPA-XNHQBRCDSA-N. The full InChI is InChI=1S/C31H22N4O6S/c1-41-25-14-11-23(12-15-25)33-34-24-13-16-26(36)21(17-24)18-27-29(38)35(28(37)19-5-3-2-4-6-19)31(42-27)32-22-9-7-20(8-10-22)30(39)40/h2-18,36H,1H3,(H,39,40)/b27-18?,32-31-,34-33+.
What are the key properties of 4-[[3-benzoyl-5-[[2-hydroxy-5-[(4-methoxyphenyl)diazenyl]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
4-[[3-benzoyl-5-[[2-hydroxy-5-[(4-methoxyphenyl)diazenyl]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 578.61 g/mol, XLogP of 6.96, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-benzoyl-5-[[2-hydroxy-5-[(4-methoxyphenyl)diazenyl]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 172511061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).