About (5E)-5-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
(5E)-5-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 66485355) has the molecular formula C17H14ClFN2OS2
and a molecular weight of 380.90 g/mol. Its IUPAC name is (5E)-5-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.
Molecular Properties
| Compound Name | (5E)-5-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one |
|---|
| PubChem CID | 66485355 |
|---|
| Molecular Formula | C17H14ClFN2OS2 |
|---|
| Molecular Weight | 380.90 g/mol |
|---|
| Exact Mass | 380.02 |
|---|
| IUPAC Name | (5E)-5-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one |
|---|
| SMILES | Cc1cc(/C=C2/SC(=S)N(C)C2=O)c(C)n1-c1ccc(F)c(Cl)c1 |
|---|
| InChI | InChI=1S/C17H14ClFN2OS2/c1-9-6-11(7-15-16(22)20(3)17(23)24-15)10(2)21(9)12-4-5-14(19)13(18)8-12/h4-8H,1-3H3/b15-7+ |
|---|
| InChIKey | NMKWACZLMDLNKH-VIZOYTHASA-N |
|---|
| XLogP | 4.72 |
|---|
| TPSA | 25.24 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 4 |
|---|
| Rotatable Bonds | 2 |
|---|
| Heavy Atoms | 24 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 380.90 |
| LogP ≤ 5 | 4.72 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
|---|
Analyze (5E)-5-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-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 (5E)-5-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 66485355) is (5E)-5-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1cc(/C=C2/SC(=S)N(C)C2=O)c(C)n1-c1ccc(F)c(Cl)c1.
What is the InChIKey of (5E)-5-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is NMKWACZLMDLNKH-VIZOYTHASA-N. The full InChI is InChI=1S/C17H14ClFN2OS2/c1-9-6-11(7-15-16(22)20(3)17(23)24-15)10(2)21(9)12-4-5-14(19)13(18)8-12/h4-8H,1-3H3/b15-7+.
What are the key properties of (5E)-5-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 380.90 g/mol, XLogP of 4.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 66485355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).