About 2-[(2E)-2-[(E)-[2-(4-methylbenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
2-[(2E)-2-[(E)-[2-(4-methylbenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 135500788) has the molecular formula C20H17N3O5S
and a molecular weight of 411.44 g/mol. Its IUPAC name is 2-[(2E)-2-[(E)-[2-(4-methylbenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
Molecular Properties
| Compound Name | 2-[(2E)-2-[(E)-[2-(4-methylbenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid |
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| PubChem CID | 135500788 |
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| Molecular Formula | C20H17N3O5S |
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| Molecular Weight | 411.44 g/mol |
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| Exact Mass | 411.09 |
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| IUPAC Name | 2-[(2E)-2-[(E)-[2-(4-methylbenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid |
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| SMILES | Cc1ccc(C(=O)Oc2ccccc2/C=N/N=C2\NC(=O)C(CC(=O)O)S2)cc1 |
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| InChI | InChI=1S/C20H17N3O5S/c1-12-6-8-13(9-7-12)19(27)28-15-5-3-2-4-14(15)11-21-23-20-22-18(26)16(29-20)10-17(24)25/h2-9,11,16H,10H2,1H3,(H,24,25)(H,22,23,26)/b21-11+ |
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| InChIKey | IYJFYXFNBNETSC-SRZZPIQSSA-N |
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| XLogP | 2.61 |
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| TPSA | 117.42 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 29 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 411.44 |
| LogP ≤ 5 | 2.61 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[(2E)-2-[(E)-[2-(4-methylbenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[(2E)-2-[(E)-[2-(4-methylbenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 135500788) is 2-[(2E)-2-[(E)-[2-(4-methylbenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[(2E)-2-[(E)-[2-(4-methylbenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[(2E)-2-[(E)-[2-(4-methylbenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is Cc1ccc(C(=O)Oc2ccccc2/C=N/N=C2\NC(=O)C(CC(=O)O)S2)cc1.
What is the InChIKey of 2-[(2E)-2-[(E)-[2-(4-methylbenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is IYJFYXFNBNETSC-SRZZPIQSSA-N. The full InChI is InChI=1S/C20H17N3O5S/c1-12-6-8-13(9-7-12)19(27)28-15-5-3-2-4-14(15)11-21-23-20-22-18(26)16(29-20)10-17(24)25/h2-9,11,16H,10H2,1H3,(H,24,25)(H,22,23,26)/b21-11+.
What are the key properties of 2-[(2E)-2-[(E)-[2-(4-methylbenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[(2E)-2-[(E)-[2-(4-methylbenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 411.44 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[(E)-[2-(4-methylbenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 135500788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).