About 3-[5-[(Z)-[3-(4-chlorophenyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]benzoic acid
3-[5-[(Z)-[3-(4-chlorophenyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]benzoic acid (PubChem CID 127029764) has the molecular formula C27H17ClN2O3S2
and a molecular weight of 517.03 g/mol. Its IUPAC name is 3-[5-[(Z)-[3-(4-chlorophenyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]benzoic acid.
Molecular Properties
| Compound Name | 3-[5-[(Z)-[3-(4-chlorophenyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]benzoic acid |
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| PubChem CID | 127029764 |
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| Molecular Formula | C27H17ClN2O3S2 |
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| Molecular Weight | 517.03 g/mol |
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| Exact Mass | 516.04 |
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| IUPAC Name | 3-[5-[(Z)-[3-(4-chlorophenyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]benzoic acid |
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| SMILES | O=C(O)c1cccc(-c2ccc(/C=C3\S/C(=N\c4ccccc4)N(c4ccc(Cl)cc4)C3=O)s2)c1 |
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| InChI | InChI=1S/C27H17ClN2O3S2/c28-19-9-11-21(12-10-19)30-25(31)24(35-27(30)29-20-7-2-1-3-8-20)16-22-13-14-23(34-22)17-5-4-6-18(15-17)26(32)33/h1-16H,(H,32,33)/b24-16-,29-27- |
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| InChIKey | OJCJHIMNOQAXHV-HVSIYQNKSA-N |
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| XLogP | 7.58 |
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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 | 5 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 517.03 |
| LogP ≤ 5 | 7.58 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'alert_name': 'ene_rhod_G(7)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[5-[(Z)-[3-(4-chlorophenyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]benzoic acid?
The IUPAC name of 3-[5-[(Z)-[3-(4-chlorophenyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]benzoic acid (CID 127029764) is 3-[5-[(Z)-[3-(4-chlorophenyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]benzoic acid.
What is the SMILES notation for 3-[5-[(Z)-[3-(4-chlorophenyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]benzoic acid?
The canonical SMILES for 3-[5-[(Z)-[3-(4-chlorophenyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]benzoic acid is O=C(O)c1cccc(-c2ccc(/C=C3\S/C(=N\c4ccccc4)N(c4ccc(Cl)cc4)C3=O)s2)c1.
What is the InChIKey of 3-[5-[(Z)-[3-(4-chlorophenyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]benzoic acid?
The InChIKey is OJCJHIMNOQAXHV-HVSIYQNKSA-N. The full InChI is InChI=1S/C27H17ClN2O3S2/c28-19-9-11-21(12-10-19)30-25(31)24(35-27(30)29-20-7-2-1-3-8-20)16-22-13-14-23(34-22)17-5-4-6-18(15-17)26(32)33/h1-16H,(H,32,33)/b24-16-,29-27-.
What are the key properties of 3-[5-[(Z)-[3-(4-chlorophenyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]benzoic acid?
3-[5-[(Z)-[3-(4-chlorophenyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]benzoic acid has a molecular weight of 517.03 g/mol, XLogP of 7.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(Z)-[3-(4-chlorophenyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]benzoic acid is sourced from PubChem (CID 127029764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).