About (5E)-3-benzyl-5-[1-(N-methyl-2-sulfanylanilino)ethylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
(5E)-3-benzyl-5-[1-(N-methyl-2-sulfanylanilino)ethylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one (PubChem CID 142860481) has the molecular formula C26H22F3N3OS2
and a molecular weight of 513.61 g/mol. Its IUPAC name is (5E)-3-benzyl-5-[1-(N-methyl-2-sulfanylanilino)ethylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one.
Molecular Properties
| Compound Name | (5E)-3-benzyl-5-[1-(N-methyl-2-sulfanylanilino)ethylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one |
|---|
| PubChem CID | 142860481 |
|---|
| Molecular Formula | C26H22F3N3OS2 |
|---|
| Molecular Weight | 513.61 g/mol |
|---|
| Exact Mass | 513.12 |
|---|
| IUPAC Name | (5E)-3-benzyl-5-[1-(N-methyl-2-sulfanylanilino)ethylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one |
|---|
| SMILES | C/C(=C1\S/C(=N\c2cccc(C(F)(F)F)c2)N(Cc2ccccc2)C1=O)N(C)c1ccccc1S |
|---|
| InChI | InChI=1S/C26H22F3N3OS2/c1-17(31(2)21-13-6-7-14-22(21)34)23-24(33)32(16-18-9-4-3-5-10-18)25(35-23)30-20-12-8-11-19(15-20)26(27,28)29/h3-15,34H,16H2,1-2H3/b23-17+,30-25- |
|---|
| InChIKey | AEWNUOOZUGJSMR-BTAKEVOTSA-N |
|---|
| XLogP | 7.13 |
|---|
| TPSA | 35.91 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 513.61 |
| LogP ≤ 5 | 7.13 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'} |
|---|
Analyze (5E)-3-benzyl-5-[1-(N-methyl-2-sulfanylanilino)ethylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one 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 (5E)-3-benzyl-5-[1-(N-methyl-2-sulfanylanilino)ethylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-benzyl-5-[1-(N-methyl-2-sulfanylanilino)ethylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one (CID 142860481) is (5E)-3-benzyl-5-[1-(N-methyl-2-sulfanylanilino)ethylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-benzyl-5-[1-(N-methyl-2-sulfanylanilino)ethylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-benzyl-5-[1-(N-methyl-2-sulfanylanilino)ethylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one is C/C(=C1\S/C(=N\c2cccc(C(F)(F)F)c2)N(Cc2ccccc2)C1=O)N(C)c1ccccc1S.
What is the InChIKey of (5E)-3-benzyl-5-[1-(N-methyl-2-sulfanylanilino)ethylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one?
The InChIKey is AEWNUOOZUGJSMR-BTAKEVOTSA-N. The full InChI is InChI=1S/C26H22F3N3OS2/c1-17(31(2)21-13-6-7-14-22(21)34)23-24(33)32(16-18-9-4-3-5-10-18)25(35-23)30-20-12-8-11-19(15-20)26(27,28)29/h3-15,34H,16H2,1-2H3/b23-17+,30-25-.
What are the key properties of (5E)-3-benzyl-5-[1-(N-methyl-2-sulfanylanilino)ethylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one?
(5E)-3-benzyl-5-[1-(N-methyl-2-sulfanylanilino)ethylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one has a molecular weight of 513.61 g/mol, XLogP of 7.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-benzyl-5-[1-(N-methyl-2-sulfanylanilino)ethylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 142860481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).