About 2-[(2E)-2-[(E)-[4-[(2-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
2-[(2E)-2-[(E)-[4-[(2-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate (PubChem CID 142410260) has the molecular formula C19H15FN3O4S-
and a molecular weight of 400.41 g/mol. Its IUPAC name is 2-[(2E)-2-[(E)-[4-[(2-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate.
Molecular Properties
| Compound Name | 2-[(2E)-2-[(E)-[4-[(2-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate |
|---|
| PubChem CID | 142410260 |
|---|
| Molecular Formula | C19H15FN3O4S- |
|---|
| Molecular Weight | 400.41 g/mol |
|---|
| Exact Mass | 400.08 |
|---|
| IUPAC Name | 2-[(2E)-2-[(E)-[4-[(2-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate |
|---|
| SMILES | O=C([O-])CC1S/C(=N/N=C/c2ccc(OCc3ccccc3F)cc2)NC1=O |
|---|
| InChI | InChI=1S/C19H16FN3O4S/c20-15-4-2-1-3-13(15)11-27-14-7-5-12(6-8-14)10-21-23-19-22-18(26)16(28-19)9-17(24)25/h1-8,10,16H,9,11H2,(H,24,25)(H,22,23,26)/p-1/b21-10+ |
|---|
| InChIKey | ZZVSDHWNUJUNNN-UFFVCSGVSA-M |
|---|
| XLogP | 1.47 |
|---|
| TPSA | 103.18 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 28 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 400.41 |
| LogP ≤ 5 | 1.47 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Analyze 2-[(2E)-2-[(E)-[4-[(2-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate 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 2-[(2E)-2-[(E)-[4-[(2-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate?
The IUPAC name of 2-[(2E)-2-[(E)-[4-[(2-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate (CID 142410260) is 2-[(2E)-2-[(E)-[4-[(2-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate.
What is the SMILES notation for 2-[(2E)-2-[(E)-[4-[(2-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate?
The canonical SMILES for 2-[(2E)-2-[(E)-[4-[(2-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate is O=C([O-])CC1S/C(=N/N=C/c2ccc(OCc3ccccc3F)cc2)NC1=O.
What is the InChIKey of 2-[(2E)-2-[(E)-[4-[(2-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate?
The InChIKey is ZZVSDHWNUJUNNN-UFFVCSGVSA-M. The full InChI is InChI=1S/C19H16FN3O4S/c20-15-4-2-1-3-13(15)11-27-14-7-5-12(6-8-14)10-21-23-19-22-18(26)16(28-19)9-17(24)25/h1-8,10,16H,9,11H2,(H,24,25)(H,22,23,26)/p-1/b21-10+.
What are the key properties of 2-[(2E)-2-[(E)-[4-[(2-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate?
2-[(2E)-2-[(E)-[4-[(2-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate has a molecular weight of 400.41 g/mol, XLogP of 1.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[(E)-[4-[(2-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate is sourced from PubChem (CID 142410260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).