About N-[(5Z)-2-(4-hydroxyphenyl)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide
N-[(5Z)-2-(4-hydroxyphenyl)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide (PubChem CID 66561252) has the molecular formula C38H28N4O5S
and a molecular weight of 652.73 g/mol. Its IUPAC name is N-[(5Z)-2-(4-hydroxyphenyl)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide.
Molecular Properties
| Compound Name | N-[(5Z)-2-(4-hydroxyphenyl)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide |
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| PubChem CID | 66561252 |
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| Molecular Formula | C38H28N4O5S |
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| Molecular Weight | 652.73 g/mol |
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| Exact Mass | 652.18 |
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| IUPAC Name | N-[(5Z)-2-(4-hydroxyphenyl)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide |
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| SMILES | Cc1ccc(-c2nc3ccccc3c(=O)n2-c2ccc(C(=O)NN3C(=O)/C(=C/c4ccc(O)cc4)SC3c3ccc(O)cc3)cc2)cc1 |
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| InChI | InChI=1S/C38H28N4O5S/c1-23-6-10-25(11-7-23)34-39-32-5-3-2-4-31(32)36(46)41(34)28-16-12-26(13-17-28)35(45)40-42-37(47)33(22-24-8-18-29(43)19-9-24)48-38(42)27-14-20-30(44)21-15-27/h2-22,38,43-44H,1H3,(H,40,45)/b33-22- |
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| InChIKey | RTITZQPKGBWLKE-NVMPUMLXSA-N |
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| XLogP | 6.73 |
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| TPSA | 124.76 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 48 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 652.73 |
| LogP ≤ 5 | 6.73 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze N-[(5Z)-2-(4-hydroxyphenyl)-5-[(4-hydroxyphenyl)methylidene]-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)-2-(4-hydroxyphenyl)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide?
The IUPAC name of N-[(5Z)-2-(4-hydroxyphenyl)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide (CID 66561252) is N-[(5Z)-2-(4-hydroxyphenyl)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide.
What is the SMILES notation for N-[(5Z)-2-(4-hydroxyphenyl)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide?
The canonical SMILES for N-[(5Z)-2-(4-hydroxyphenyl)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide is Cc1ccc(-c2nc3ccccc3c(=O)n2-c2ccc(C(=O)NN3C(=O)/C(=C/c4ccc(O)cc4)SC3c3ccc(O)cc3)cc2)cc1.
What is the InChIKey of N-[(5Z)-2-(4-hydroxyphenyl)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide?
The InChIKey is RTITZQPKGBWLKE-NVMPUMLXSA-N. The full InChI is InChI=1S/C38H28N4O5S/c1-23-6-10-25(11-7-23)34-39-32-5-3-2-4-31(32)36(46)41(34)28-16-12-26(13-17-28)35(45)40-42-37(47)33(22-24-8-18-29(43)19-9-24)48-38(42)27-14-20-30(44)21-15-27/h2-22,38,43-44H,1H3,(H,40,45)/b33-22-.
What are the key properties of N-[(5Z)-2-(4-hydroxyphenyl)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide?
N-[(5Z)-2-(4-hydroxyphenyl)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide has a molecular weight of 652.73 g/mol, XLogP of 6.73, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5Z)-2-(4-hydroxyphenyl)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide is sourced from PubChem (CID 66561252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).