About N-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide
N-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide (PubChem CID 66561166) has the molecular formula C40H33N5O4S
and a molecular weight of 679.80 g/mol. Its IUPAC name is N-[(5Z)-5-[[4-(dimethylamino)phenyl]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-(dimethylamino)phenyl]methylidene]-2-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide |
|---|
| PubChem CID | 66561166 |
|---|
| Molecular Formula | C40H33N5O4S |
|---|
| Molecular Weight | 679.80 g/mol |
|---|
| Exact Mass | 679.23 |
|---|
| IUPAC Name | N-[(5Z)-5-[[4-(dimethylamino)phenyl]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(N(C)C)cc4)SC3c3ccc(O)cc3)cc2)cc1 |
|---|
| InChI | InChI=1S/C40H33N5O4S/c1-25-8-12-27(13-9-25)36-41-34-7-5-4-6-33(34)38(48)44(36)31-20-14-28(15-21-31)37(47)42-45-39(49)35(24-26-10-18-30(19-11-26)43(2)3)50-40(45)29-16-22-32(46)23-17-29/h4-24,40,46H,1-3H3,(H,42,47)/b35-24- |
|---|
| InChIKey | YOFVXIZTTAUVDI-BGDIREAQSA-N |
|---|
| XLogP | 7.09 |
|---|
| TPSA | 107.77 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 50 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 679.80 |
| LogP ≤ 5 | 7.09 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze N-[(5Z)-5-[[4-(dimethylamino)phenyl]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-(dimethylamino)phenyl]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-(dimethylamino)phenyl]methylidene]-2-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide (CID 66561166) is N-[(5Z)-5-[[4-(dimethylamino)phenyl]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-(dimethylamino)phenyl]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-(dimethylamino)phenyl]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(N(C)C)cc4)SC3c3ccc(O)cc3)cc2)cc1.
What is the InChIKey of N-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide?
The InChIKey is YOFVXIZTTAUVDI-BGDIREAQSA-N. The full InChI is InChI=1S/C40H33N5O4S/c1-25-8-12-27(13-9-25)36-41-34-7-5-4-6-33(34)38(48)44(36)31-20-14-28(15-21-31)37(47)42-45-39(49)35(24-26-10-18-30(19-11-26)43(2)3)50-40(45)29-16-22-32(46)23-17-29/h4-24,40,46H,1-3H3,(H,42,47)/b35-24-.
What are the key properties of N-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide?
N-[(5Z)-5-[[4-(dimethylamino)phenyl]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 679.80 g/mol, XLogP of 7.09, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5Z)-5-[[4-(dimethylamino)phenyl]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 66561166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).