About N-[(5Z)-2-(4-hydroxyphenyl)-5-[(3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide
N-[(5Z)-2-(4-hydroxyphenyl)-5-[(3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide (PubChem CID 66561250) has the molecular formula C38H27N5O6S
and a molecular weight of 681.73 g/mol. Its IUPAC name is N-[(5Z)-2-(4-hydroxyphenyl)-5-[(3-nitrophenyl)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-[(3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide |
|---|
| PubChem CID | 66561250 |
|---|
| Molecular Formula | C38H27N5O6S |
|---|
| Molecular Weight | 681.73 g/mol |
|---|
| Exact Mass | 681.17 |
|---|
| IUPAC Name | N-[(5Z)-2-(4-hydroxyphenyl)-5-[(3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide |
|---|
| SMILES | Cc1ccc(-c2nc3ccccc3c(=O)n2-c2ccc(C(=O)NN3C(=O)/C(=C/c4cccc([N+](=O)[O-])c4)SC3c3ccc(O)cc3)cc2)cc1 |
|---|
| InChI | InChI=1S/C38H27N5O6S/c1-23-9-11-25(12-10-23)34-39-32-8-3-2-7-31(32)36(46)41(34)28-17-13-26(14-18-28)35(45)40-42-37(47)33(22-24-5-4-6-29(21-24)43(48)49)50-38(42)27-15-19-30(44)20-16-27/h2-22,38,44H,1H3,(H,40,45)/b33-22- |
|---|
| InChIKey | DBBZDCLWUNQFFT-NVMPUMLXSA-N |
|---|
| XLogP | 6.94 |
|---|
| TPSA | 147.67 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 50 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 681.73 |
| LogP ≤ 5 | 6.94 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Analyze N-[(5Z)-2-(4-hydroxyphenyl)-5-[(3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of N-[(5Z)-2-(4-hydroxyphenyl)-5-[(3-nitrophenyl)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-[(3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide (CID 66561250) is N-[(5Z)-2-(4-hydroxyphenyl)-5-[(3-nitrophenyl)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-[(3-nitrophenyl)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-[(3-nitrophenyl)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/c4cccc([N+](=O)[O-])c4)SC3c3ccc(O)cc3)cc2)cc1.
What is the InChIKey of N-[(5Z)-2-(4-hydroxyphenyl)-5-[(3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide?
The InChIKey is DBBZDCLWUNQFFT-NVMPUMLXSA-N. The full InChI is InChI=1S/C38H27N5O6S/c1-23-9-11-25(12-10-23)34-39-32-8-3-2-7-31(32)36(46)41(34)28-17-13-26(14-18-28)35(45)40-42-37(47)33(22-24-5-4-6-29(21-24)43(48)49)50-38(42)27-15-19-30(44)20-16-27/h2-22,38,44H,1H3,(H,40,45)/b33-22-.
What are the key properties of N-[(5Z)-2-(4-hydroxyphenyl)-5-[(3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide?
N-[(5Z)-2-(4-hydroxyphenyl)-5-[(3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide has a molecular weight of 681.73 g/mol, XLogP of 6.94, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5Z)-2-(4-hydroxyphenyl)-5-[(3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide is sourced from PubChem (CID 66561250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).