About 3-(2-fluorophenyl)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
3-(2-fluorophenyl)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4605881) has the molecular formula C23H15FN2O3S3
and a molecular weight of 482.58 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
Molecular Properties
| Compound Name | 3-(2-fluorophenyl)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one |
|---|
| PubChem CID | 4605881 |
|---|
| Molecular Formula | C23H15FN2O3S3 |
|---|
| Molecular Weight | 482.58 g/mol |
|---|
| Exact Mass | 482.02 |
|---|
| IUPAC Name | 3-(2-fluorophenyl)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one |
|---|
| SMILES | Cc1ccc(Sc2ccc(C=C3SC(=S)N(c4ccccc4F)C3=O)cc2[N+](=O)[O-])cc1 |
|---|
| InChI | InChI=1S/C23H15FN2O3S3/c1-14-6-9-16(10-7-14)31-20-11-8-15(12-19(20)26(28)29)13-21-22(27)25(23(30)32-21)18-5-3-2-4-17(18)24/h2-13H,1H3 |
|---|
| InChIKey | STUYTTNGHBZKJG-UHFFFAOYSA-N |
|---|
| XLogP | 6.60 |
|---|
| TPSA | 63.45 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 32 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 482.58 |
| LogP ≤ 5 | 6.60 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
|---|
Analyze 3-(2-fluorophenyl)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2-sulfanylidene-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 3-(2-fluorophenyl)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-(2-fluorophenyl)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4605881) is 3-(2-fluorophenyl)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(2-fluorophenyl)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(2-fluorophenyl)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(Sc2ccc(C=C3SC(=S)N(c4ccccc4F)C3=O)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 3-(2-fluorophenyl)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is STUYTTNGHBZKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15FN2O3S3/c1-14-6-9-16(10-7-14)31-20-11-8-15(12-19(20)26(28)29)13-21-22(27)25(23(30)32-21)18-5-3-2-4-17(18)24/h2-13H,1H3.
What are the key properties of 3-(2-fluorophenyl)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-(2-fluorophenyl)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 482.58 g/mol, XLogP of 6.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4605881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).