About 5-[5-[2-[1-[5-(4-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]thiophen-2-yl]-5-oxopentanoic acid
5-[5-[2-[1-[5-(4-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]thiophen-2-yl]-5-oxopentanoic acid (PubChem CID 159074376) has the molecular formula C23H20ClNO5S2
and a molecular weight of 490.00 g/mol. Its IUPAC name is 5-[5-[2-[1-[5-(4-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]thiophen-2-yl]-5-oxopentanoic acid.
Molecular Properties
| Compound Name | 5-[5-[2-[1-[5-(4-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]thiophen-2-yl]-5-oxopentanoic acid |
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| PubChem CID | 159074376 |
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| Molecular Formula | C23H20ClNO5S2 |
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| Molecular Weight | 490.00 g/mol |
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| Exact Mass | 489.05 |
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| IUPAC Name | 5-[5-[2-[1-[5-(4-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]thiophen-2-yl]-5-oxopentanoic acid |
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| SMILES | C/C(=N\CC(=O)c1ccc(C(=O)CCCC(=O)O)s1)c1csc(-c2ccc(Cl)cc2)c1O |
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| InChI | InChI=1S/C23H20ClNO5S2/c1-13(16-12-31-23(22(16)30)14-5-7-15(24)8-6-14)25-11-18(27)20-10-9-19(32-20)17(26)3-2-4-21(28)29/h5-10,12,30H,2-4,11H2,1H3,(H,28,29)/b25-13+ |
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| InChIKey | YASOZTXRLGBLRV-DHRITJCHSA-N |
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| XLogP | 5.97 |
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| TPSA | 104.03 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 490.00 |
| LogP ≤ 5 | 5.97 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[5-[2-[1-[5-(4-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]thiophen-2-yl]-5-oxopentanoic acid?
The IUPAC name of 5-[5-[2-[1-[5-(4-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]thiophen-2-yl]-5-oxopentanoic acid (CID 159074376) is 5-[5-[2-[1-[5-(4-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]thiophen-2-yl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[5-[2-[1-[5-(4-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]thiophen-2-yl]-5-oxopentanoic acid?
The canonical SMILES for 5-[5-[2-[1-[5-(4-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]thiophen-2-yl]-5-oxopentanoic acid is C/C(=N\CC(=O)c1ccc(C(=O)CCCC(=O)O)s1)c1csc(-c2ccc(Cl)cc2)c1O.
What is the InChIKey of 5-[5-[2-[1-[5-(4-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]thiophen-2-yl]-5-oxopentanoic acid?
The InChIKey is YASOZTXRLGBLRV-DHRITJCHSA-N. The full InChI is InChI=1S/C23H20ClNO5S2/c1-13(16-12-31-23(22(16)30)14-5-7-15(24)8-6-14)25-11-18(27)20-10-9-19(32-20)17(26)3-2-4-21(28)29/h5-10,12,30H,2-4,11H2,1H3,(H,28,29)/b25-13+.
What are the key properties of 5-[5-[2-[1-[5-(4-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]thiophen-2-yl]-5-oxopentanoic acid?
5-[5-[2-[1-[5-(4-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]thiophen-2-yl]-5-oxopentanoic acid has a molecular weight of 490.00 g/mol, XLogP of 5.97, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[2-[1-[5-(4-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]thiophen-2-yl]-5-oxopentanoic acid is sourced from PubChem (CID 159074376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).