About N-[(5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide
N-[(5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide (PubChem CID 71598344) has the molecular formula C38H27BrN4O5S
and a molecular weight of 731.63 g/mol. Its IUPAC name is N-[(5Z)-5-[(5-bromo-2-hydroxyphenyl)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-[(5-bromo-2-hydroxyphenyl)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 | 71598344 |
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| Molecular Formula | C38H27BrN4O5S |
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| Molecular Weight | 731.63 g/mol |
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| Exact Mass | 730.09 |
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| IUPAC Name | N-[(5Z)-5-[(5-bromo-2-hydroxyphenyl)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 | Cc1ccc(-c2nc3ccccc3c(=O)n2-c2ccc(C(=O)NN3C(=O)/C(=C/c4cc(Br)ccc4O)SC3c3ccc(O)cc3)cc2)cc1 |
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| InChI | InChI=1S/C38H27BrN4O5S/c1-22-6-8-23(9-7-22)34-40-31-5-3-2-4-30(31)36(47)42(34)28-15-10-24(11-16-28)35(46)41-43-37(48)33(21-26-20-27(39)14-19-32(26)45)49-38(43)25-12-17-29(44)18-13-25/h2-21,38,44-45H,1H3,(H,41,46)/b33-21- |
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| InChIKey | NASRTULLZJHRMO-HWIUFGAZSA-N |
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| XLogP | 7.49 |
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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 | 49 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 731.63 |
| LogP ≤ 5 | 7.49 |
| 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)-5-[(5-bromo-2-hydroxyphenyl)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-[(5-bromo-2-hydroxyphenyl)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-[(5-bromo-2-hydroxyphenyl)methylidene]-2-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide (CID 71598344) is N-[(5Z)-5-[(5-bromo-2-hydroxyphenyl)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-[(5-bromo-2-hydroxyphenyl)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-[(5-bromo-2-hydroxyphenyl)methylidene]-2-(4-hydroxyphenyl)-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/c4cc(Br)ccc4O)SC3c3ccc(O)cc3)cc2)cc1.
What is the InChIKey of N-[(5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide?
The InChIKey is NASRTULLZJHRMO-HWIUFGAZSA-N. The full InChI is InChI=1S/C38H27BrN4O5S/c1-22-6-8-23(9-7-22)34-40-31-5-3-2-4-30(31)36(47)42(34)28-15-10-24(11-16-28)35(46)41-43-37(48)33(21-26-20-27(39)14-19-32(26)45)49-38(43)25-12-17-29(44)18-13-25/h2-21,38,44-45H,1H3,(H,41,46)/b33-21-.
What are the key properties of N-[(5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide?
N-[(5Z)-5-[(5-bromo-2-hydroxyphenyl)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 731.63 g/mol, XLogP of 7.49, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5Z)-5-[(5-bromo-2-hydroxyphenyl)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 71598344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).