About methyl 4-[[2-[2-(4-ethoxycarbonylphenyl)imino-3-[2-(4-fluorophenyl)ethyl]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
methyl 4-[[2-[2-(4-ethoxycarbonylphenyl)imino-3-[2-(4-fluorophenyl)ethyl]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate (PubChem CID 4531964) has the molecular formula C30H28FN3O6S
and a molecular weight of 577.63 g/mol. Its IUPAC name is methyl 4-[[2-[2-(4-ethoxycarbonylphenyl)imino-3-[2-(4-fluorophenyl)ethyl]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate.
Molecular Properties
| Compound Name | methyl 4-[[2-[2-(4-ethoxycarbonylphenyl)imino-3-[2-(4-fluorophenyl)ethyl]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate |
|---|
| PubChem CID | 4531964 |
|---|
| Molecular Formula | C30H28FN3O6S |
|---|
| Molecular Weight | 577.63 g/mol |
|---|
| Exact Mass | 577.17 |
|---|
| IUPAC Name | methyl 4-[[2-[2-(4-ethoxycarbonylphenyl)imino-3-[2-(4-fluorophenyl)ethyl]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate |
|---|
| SMILES | CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3ccc(C(=O)OC)cc3)C(=O)N2CCc2ccc(F)cc2)cc1 |
|---|
| InChI | InChI=1S/C30H28FN3O6S/c1-3-40-29(38)21-8-14-24(15-9-21)33-30-34(17-16-19-4-10-22(31)11-5-19)27(36)25(41-30)18-26(35)32-23-12-6-20(7-13-23)28(37)39-2/h4-15,25H,3,16-18H2,1-2H3,(H,32,35)/b33-30- |
|---|
| InChIKey | OZXGNHCYPOMKQR-MEIHLTSWSA-N |
|---|
| XLogP | 4.99 |
|---|
| TPSA | 114.37 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 41 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 577.63 |
| LogP ≤ 5 | 4.99 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
|---|
Analyze methyl 4-[[2-[2-(4-ethoxycarbonylphenyl)imino-3-[2-(4-fluorophenyl)ethyl]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate 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 methyl 4-[[2-[2-(4-ethoxycarbonylphenyl)imino-3-[2-(4-fluorophenyl)ethyl]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[2-(4-ethoxycarbonylphenyl)imino-3-[2-(4-fluorophenyl)ethyl]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate (CID 4531964) is methyl 4-[[2-[2-(4-ethoxycarbonylphenyl)imino-3-[2-(4-fluorophenyl)ethyl]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[2-(4-ethoxycarbonylphenyl)imino-3-[2-(4-fluorophenyl)ethyl]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[2-(4-ethoxycarbonylphenyl)imino-3-[2-(4-fluorophenyl)ethyl]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3ccc(C(=O)OC)cc3)C(=O)N2CCc2ccc(F)cc2)cc1.
What is the InChIKey of methyl 4-[[2-[2-(4-ethoxycarbonylphenyl)imino-3-[2-(4-fluorophenyl)ethyl]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?
The InChIKey is OZXGNHCYPOMKQR-MEIHLTSWSA-N. The full InChI is InChI=1S/C30H28FN3O6S/c1-3-40-29(38)21-8-14-24(15-9-21)33-30-34(17-16-19-4-10-22(31)11-5-19)27(36)25(41-30)18-26(35)32-23-12-6-20(7-13-23)28(37)39-2/h4-15,25H,3,16-18H2,1-2H3,(H,32,35)/b33-30-.
What are the key properties of methyl 4-[[2-[2-(4-ethoxycarbonylphenyl)imino-3-[2-(4-fluorophenyl)ethyl]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?
methyl 4-[[2-[2-(4-ethoxycarbonylphenyl)imino-3-[2-(4-fluorophenyl)ethyl]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate has a molecular weight of 577.63 g/mol, XLogP of 4.99, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[2-(4-ethoxycarbonylphenyl)imino-3-[2-(4-fluorophenyl)ethyl]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate is sourced from PubChem (CID 4531964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).