About N-[(5Z)-5-[(2-hydroxy-4-methoxyphenyl)methylidene]-2-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide
N-[(5Z)-5-[(2-hydroxy-4-methoxyphenyl)methylidene]-2-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide (PubChem CID 71598312) has the molecular formula C39H30N4O6S
and a molecular weight of 682.76 g/mol. Its IUPAC name is N-[(5Z)-5-[(2-hydroxy-4-methoxyphenyl)methylidene]-2-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide.
Molecular Properties
| Compound Name | N-[(5Z)-5-[(2-hydroxy-4-methoxyphenyl)methylidene]-2-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide |
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| PubChem CID | 71598312 |
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| Molecular Formula | C39H30N4O6S |
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| Molecular Weight | 682.76 g/mol |
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| Exact Mass | 682.19 |
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| IUPAC Name | N-[(5Z)-5-[(2-hydroxy-4-methoxyphenyl)methylidene]-2-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide |
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| SMILES | COc1ccc(/C=C2\SC(c3ccc(O)cc3)N(NC(=O)c3ccc(-n4c(-c5ccc(C)cc5)nc5ccccc5c4=O)cc3)C2=O)c(O)c1 |
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| InChI | InChI=1S/C39H30N4O6S/c1-23-7-9-24(10-8-23)35-40-32-6-4-3-5-31(32)37(47)42(35)28-16-11-25(12-17-28)36(46)41-43-38(48)34(21-27-15-20-30(49-2)22-33(27)45)50-39(43)26-13-18-29(44)19-14-26/h3-22,39,44-45H,1-2H3,(H,41,46)/b34-21- |
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| InChIKey | WLAVGEOYIIRNDD-ZXSNDDASSA-N |
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| XLogP | 6.74 |
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| TPSA | 133.99 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 50 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 682.76 |
| LogP ≤ 5 | 6.74 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze N-[(5Z)-5-[(2-hydroxy-4-methoxyphenyl)methylidene]-2-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[(5Z)-5-[(2-hydroxy-4-methoxyphenyl)methylidene]-2-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide?
The IUPAC name of N-[(5Z)-5-[(2-hydroxy-4-methoxyphenyl)methylidene]-2-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide (CID 71598312) is N-[(5Z)-5-[(2-hydroxy-4-methoxyphenyl)methylidene]-2-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide.
What is the SMILES notation for N-[(5Z)-5-[(2-hydroxy-4-methoxyphenyl)methylidene]-2-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide?
The canonical SMILES for N-[(5Z)-5-[(2-hydroxy-4-methoxyphenyl)methylidene]-2-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide is COc1ccc(/C=C2\SC(c3ccc(O)cc3)N(NC(=O)c3ccc(-n4c(-c5ccc(C)cc5)nc5ccccc5c4=O)cc3)C2=O)c(O)c1.
What is the InChIKey of N-[(5Z)-5-[(2-hydroxy-4-methoxyphenyl)methylidene]-2-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide?
The InChIKey is WLAVGEOYIIRNDD-ZXSNDDASSA-N. The full InChI is InChI=1S/C39H30N4O6S/c1-23-7-9-24(10-8-23)35-40-32-6-4-3-5-31(32)37(47)42(35)28-16-11-25(12-17-28)36(46)41-43-38(48)34(21-27-15-20-30(49-2)22-33(27)45)50-39(43)26-13-18-29(44)19-14-26/h3-22,39,44-45H,1-2H3,(H,41,46)/b34-21-.
What are the key properties of N-[(5Z)-5-[(2-hydroxy-4-methoxyphenyl)methylidene]-2-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide?
N-[(5Z)-5-[(2-hydroxy-4-methoxyphenyl)methylidene]-2-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide has a molecular weight of 682.76 g/mol, XLogP of 6.74, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5Z)-5-[(2-hydroxy-4-methoxyphenyl)methylidene]-2-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide is sourced from PubChem (CID 71598312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).