About (5Z)-5-[[3-(3-fluoro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
(5Z)-5-[[3-(3-fluoro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6036158) has the molecular formula C30H26FN3O2S2
and a molecular weight of 543.69 g/mol. Its IUPAC name is (5Z)-5-[[3-(3-fluoro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
Molecular Properties
| Compound Name | (5Z)-5-[[3-(3-fluoro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one |
|---|
| PubChem CID | 6036158 |
|---|
| Molecular Formula | C30H26FN3O2S2 |
|---|
| Molecular Weight | 543.69 g/mol |
|---|
| Exact Mass | 543.15 |
|---|
| IUPAC Name | (5Z)-5-[[3-(3-fluoro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one |
|---|
| SMILES | CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCc3ccccc3)C2=O)cc1F |
|---|
| InChI | InChI=1S/C30H26FN3O2S2/c1-2-17-36-26-14-13-22(18-25(26)31)28-23(20-34(32-28)24-11-7-4-8-12-24)19-27-29(35)33(30(37)38-27)16-15-21-9-5-3-6-10-21/h3-14,18-20H,2,15-17H2,1H3/b27-19- |
|---|
| InChIKey | OCIPFFUEXUWKGA-DIBXZPPDSA-N |
|---|
| XLogP | 6.91 |
|---|
| TPSA | 47.36 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 38 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 543.69 |
| LogP ≤ 5 | 6.91 |
| 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': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
|---|
Analyze (5Z)-5-[[3-(3-fluoro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-phenylethyl)-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 (5Z)-5-[[3-(3-fluoro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[3-(3-fluoro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6036158) is (5Z)-5-[[3-(3-fluoro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[3-(3-fluoro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[3-(3-fluoro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCc3ccccc3)C2=O)cc1F.
What is the InChIKey of (5Z)-5-[[3-(3-fluoro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is OCIPFFUEXUWKGA-DIBXZPPDSA-N. The full InChI is InChI=1S/C30H26FN3O2S2/c1-2-17-36-26-14-13-22(18-25(26)31)28-23(20-34(32-28)24-11-7-4-8-12-24)19-27-29(35)33(30(37)38-27)16-15-21-9-5-3-6-10-21/h3-14,18-20H,2,15-17H2,1H3/b27-19-.
What are the key properties of (5Z)-5-[[3-(3-fluoro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[[3-(3-fluoro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 543.69 g/mol, XLogP of 6.91, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[3-(3-fluoro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6036158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).