About N-[(5Z)-5-[(4-fluorophenyl)methylidene]-2-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide
N-[(5Z)-5-[(4-fluorophenyl)methylidene]-2-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide (PubChem CID 66561251) has the molecular formula C38H27FN4O4S
and a molecular weight of 654.72 g/mol. Its IUPAC name is N-[(5Z)-5-[(4-fluorophenyl)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-[(4-fluorophenyl)methylidene]-2-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide |
|---|
| PubChem CID | 66561251 |
|---|
| Molecular Formula | C38H27FN4O4S |
|---|
| Molecular Weight | 654.72 g/mol |
|---|
| Exact Mass | 654.17 |
|---|
| IUPAC Name | N-[(5Z)-5-[(4-fluorophenyl)methylidene]-2-(4-hydroxyphenyl)-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/c4ccc(F)cc4)SC3c3ccc(O)cc3)cc2)cc1 |
|---|
| InChI | InChI=1S/C38H27FN4O4S/c1-23-6-10-25(11-7-23)34-40-32-5-3-2-4-31(32)36(46)42(34)29-18-12-26(13-19-29)35(45)41-43-37(47)33(22-24-8-16-28(39)17-9-24)48-38(43)27-14-20-30(44)21-15-27/h2-22,38,44H,1H3,(H,41,45)/b33-22- |
|---|
| InChIKey | IURGVBZTNQFOTD-NVMPUMLXSA-N |
|---|
| XLogP | 7.17 |
|---|
| TPSA | 104.53 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 48 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 654.72 |
| LogP ≤ 5 | 7.17 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze N-[(5Z)-5-[(4-fluorophenyl)methylidene]-2-(4-hydroxyphenyl)-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)-5-[(4-fluorophenyl)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-[(4-fluorophenyl)methylidene]-2-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide (CID 66561251) is N-[(5Z)-5-[(4-fluorophenyl)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-[(4-fluorophenyl)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-[(4-fluorophenyl)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/c4ccc(F)cc4)SC3c3ccc(O)cc3)cc2)cc1.
What is the InChIKey of N-[(5Z)-5-[(4-fluorophenyl)methylidene]-2-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide?
The InChIKey is IURGVBZTNQFOTD-NVMPUMLXSA-N. The full InChI is InChI=1S/C38H27FN4O4S/c1-23-6-10-25(11-7-23)34-40-32-5-3-2-4-31(32)36(46)42(34)29-18-12-26(13-19-29)35(45)41-43-37(47)33(22-24-8-16-28(39)17-9-24)48-38(43)27-14-20-30(44)21-15-27/h2-22,38,44H,1H3,(H,41,45)/b33-22-.
What are the key properties of N-[(5Z)-5-[(4-fluorophenyl)methylidene]-2-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide?
N-[(5Z)-5-[(4-fluorophenyl)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 654.72 g/mol, XLogP of 7.17, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5Z)-5-[(4-fluorophenyl)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 66561251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).