About N-[(5Z)-5-benzylidene-2-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide
N-[(5Z)-5-benzylidene-2-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide (PubChem CID 71597872) has the molecular formula C38H28N4O4S
and a molecular weight of 636.73 g/mol. Its IUPAC name is N-[(5Z)-5-benzylidene-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-benzylidene-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 | 71597872 |
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| Molecular Formula | C38H28N4O4S |
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| Molecular Weight | 636.73 g/mol |
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| Exact Mass | 636.18 |
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| IUPAC Name | N-[(5Z)-5-benzylidene-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/c4ccccc4)SC3c3ccc(O)cc3)cc2)cc1 |
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| InChI | InChI=1S/C38H28N4O4S/c1-24-11-13-26(14-12-24)34-39-32-10-6-5-9-31(32)36(45)41(34)29-19-15-27(16-20-29)35(44)40-42-37(46)33(23-25-7-3-2-4-8-25)47-38(42)28-17-21-30(43)22-18-28/h2-23,38,43H,1H3,(H,40,44)/b33-23- |
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| InChIKey | LMEFKPWDJJBSEY-SNCSUOKWSA-N |
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| XLogP | 7.03 |
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| TPSA | 104.53 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 636.73 |
| LogP ≤ 5 | 7.03 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze N-[(5Z)-5-benzylidene-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-benzylidene-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-benzylidene-2-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide (CID 71597872) is N-[(5Z)-5-benzylidene-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-benzylidene-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-benzylidene-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/c4ccccc4)SC3c3ccc(O)cc3)cc2)cc1.
What is the InChIKey of N-[(5Z)-5-benzylidene-2-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide?
The InChIKey is LMEFKPWDJJBSEY-SNCSUOKWSA-N. The full InChI is InChI=1S/C38H28N4O4S/c1-24-11-13-26(14-12-24)34-39-32-10-6-5-9-31(32)36(45)41(34)29-19-15-27(16-20-29)35(44)40-42-37(46)33(23-25-7-3-2-4-8-25)47-38(42)28-17-21-30(43)22-18-28/h2-23,38,43H,1H3,(H,40,44)/b33-23-.
What are the key properties of N-[(5Z)-5-benzylidene-2-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide?
N-[(5Z)-5-benzylidene-2-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide has a molecular weight of 636.73 g/mol, XLogP of 7.03, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5Z)-5-benzylidene-2-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide is sourced from PubChem (CID 71597872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).