About 2-[5-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methoxyphenyl)iminothiophen-2-ylidene]methyl]furan-2-yl]benzoic acid
2-[5-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methoxyphenyl)iminothiophen-2-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 135467518) has the molecular formula C26H21NO7S
and a molecular weight of 491.52 g/mol. Its IUPAC name is 2-[5-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methoxyphenyl)iminothiophen-2-ylidene]methyl]furan-2-yl]benzoic acid.
Molecular Properties
| Compound Name | 2-[5-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methoxyphenyl)iminothiophen-2-ylidene]methyl]furan-2-yl]benzoic acid |
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| PubChem CID | 135467518 |
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| Molecular Formula | C26H21NO7S |
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| Molecular Weight | 491.52 g/mol |
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| Exact Mass | 491.10 |
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| IUPAC Name | 2-[5-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methoxyphenyl)iminothiophen-2-ylidene]methyl]furan-2-yl]benzoic acid |
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| SMILES | CCOC(=O)C1=C(O)/C(=C/c2ccc(-c3ccccc3C(=O)O)o2)S/C1=N\c1ccc(OC)cc1 |
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| InChI | InChI=1S/C26H21NO7S/c1-3-33-26(31)22-23(28)21(35-24(22)27-15-8-10-16(32-2)11-9-15)14-17-12-13-20(34-17)18-6-4-5-7-19(18)25(29)30/h4-14,28H,3H2,1-2H3,(H,29,30)/b21-14-,27-24- |
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| InChIKey | VSPKFPFAPABDDJ-QFVKKHJYSA-N |
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| XLogP | 5.85 |
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| TPSA | 118.56 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 491.52 |
| LogP ≤ 5 | 5.85 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[5-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methoxyphenyl)iminothiophen-2-ylidene]methyl]furan-2-yl]benzoic acid?
The IUPAC name of 2-[5-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methoxyphenyl)iminothiophen-2-ylidene]methyl]furan-2-yl]benzoic acid (CID 135467518) is 2-[5-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methoxyphenyl)iminothiophen-2-ylidene]methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 2-[5-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methoxyphenyl)iminothiophen-2-ylidene]methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 2-[5-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methoxyphenyl)iminothiophen-2-ylidene]methyl]furan-2-yl]benzoic acid is CCOC(=O)C1=C(O)/C(=C/c2ccc(-c3ccccc3C(=O)O)o2)S/C1=N\c1ccc(OC)cc1.
What is the InChIKey of 2-[5-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methoxyphenyl)iminothiophen-2-ylidene]methyl]furan-2-yl]benzoic acid?
The InChIKey is VSPKFPFAPABDDJ-QFVKKHJYSA-N. The full InChI is InChI=1S/C26H21NO7S/c1-3-33-26(31)22-23(28)21(35-24(22)27-15-8-10-16(32-2)11-9-15)14-17-12-13-20(34-17)18-6-4-5-7-19(18)25(29)30/h4-14,28H,3H2,1-2H3,(H,29,30)/b21-14-,27-24-.
What are the key properties of 2-[5-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methoxyphenyl)iminothiophen-2-ylidene]methyl]furan-2-yl]benzoic acid?
2-[5-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methoxyphenyl)iminothiophen-2-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 491.52 g/mol, XLogP of 5.85, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methoxyphenyl)iminothiophen-2-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 135467518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).