About ethyl (5Z)-4-hydroxy-2-(2-methylbenzoyl)imino-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]thiophene-3-carboxylate
ethyl (5Z)-4-hydroxy-2-(2-methylbenzoyl)imino-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]thiophene-3-carboxylate (PubChem CID 137170817) has the molecular formula C26H20N2O7S
and a molecular weight of 504.52 g/mol. Its IUPAC name is ethyl (5Z)-4-hydroxy-2-(2-methylbenzoyl)imino-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]thiophene-3-carboxylate.
Molecular Properties
| Compound Name | ethyl (5Z)-4-hydroxy-2-(2-methylbenzoyl)imino-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]thiophene-3-carboxylate |
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| PubChem CID | 137170817 |
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| Molecular Formula | C26H20N2O7S |
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| Molecular Weight | 504.52 g/mol |
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| Exact Mass | 504.10 |
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| IUPAC Name | ethyl (5Z)-4-hydroxy-2-(2-methylbenzoyl)imino-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]thiophene-3-carboxylate |
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| SMILES | CCOC(=O)C1=C(O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)S/C1=N\C(=O)c1ccccc1C |
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| InChI | InChI=1S/C26H20N2O7S/c1-3-34-26(31)22-23(29)21(36-25(22)27-24(30)19-7-5-4-6-15(19)2)14-18-12-13-20(35-18)16-8-10-17(11-9-16)28(32)33/h4-14,29H,3H2,1-2H3/b21-14-,27-25- |
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| InChIKey | QVDIKJQVYNDIPV-UUNHGKJBSA-N |
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| XLogP | 5.87 |
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| TPSA | 132.24 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 504.52 |
| LogP ≤ 5 | 5.87 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethyl (5Z)-4-hydroxy-2-(2-methylbenzoyl)imino-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]thiophene-3-carboxylate?
The IUPAC name of ethyl (5Z)-4-hydroxy-2-(2-methylbenzoyl)imino-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]thiophene-3-carboxylate (CID 137170817) is ethyl (5Z)-4-hydroxy-2-(2-methylbenzoyl)imino-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]thiophene-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-4-hydroxy-2-(2-methylbenzoyl)imino-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]thiophene-3-carboxylate?
The canonical SMILES for ethyl (5Z)-4-hydroxy-2-(2-methylbenzoyl)imino-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]thiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)S/C1=N\C(=O)c1ccccc1C.
What is the InChIKey of ethyl (5Z)-4-hydroxy-2-(2-methylbenzoyl)imino-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]thiophene-3-carboxylate?
The InChIKey is QVDIKJQVYNDIPV-UUNHGKJBSA-N. The full InChI is InChI=1S/C26H20N2O7S/c1-3-34-26(31)22-23(29)21(36-25(22)27-24(30)19-7-5-4-6-15(19)2)14-18-12-13-20(35-18)16-8-10-17(11-9-16)28(32)33/h4-14,29H,3H2,1-2H3/b21-14-,27-25-.
What are the key properties of ethyl (5Z)-4-hydroxy-2-(2-methylbenzoyl)imino-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]thiophene-3-carboxylate?
ethyl (5Z)-4-hydroxy-2-(2-methylbenzoyl)imino-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]thiophene-3-carboxylate has a molecular weight of 504.52 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-4-hydroxy-2-(2-methylbenzoyl)imino-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]thiophene-3-carboxylate is sourced from PubChem (CID 137170817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).