1-[3-[5-(dimethylamino)-2-propylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[5-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]phenyl]urea
C29H26F4N8O3S — CID 172793800
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-[3-[5-(dimethylamino)-2-propylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[5-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]phenyl]urea
SMILESCCCc1ccc(N(C)C)cc1N1C(=O)CSC1=NC(=O)Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cn3)n2)cc1F
InChIInChI=1S/C29H26F4N8O3S/c1-4-5-17-6-8-19(39(2)3)13-23(17)41-25(42)15-45-28(41)37-27(43)36-22-10-7-18(12-21(22)30)26-35-16-40(38-26)24-11-9-20(14-34-24)44-29(31,32)33/h6-14,16H,4-5,15H2,1-3H3,(H,36,43)
InChIKeyPXSXCEYNJOQQAK-UHFFFAOYSA-N
MW642.64 g/mol
LogP6.05
Rot. Bonds8
About 1-[3-[5-(dimethylamino)-2-propylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[5-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]phenyl]urea
1-[3-[5-(dimethylamino)-2-propylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[5-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]phenyl]urea (PubChem CID 172793800) has the molecular formula C29H26F4N8O3S and a molecular weight of 642.64 g/mol. Its IUPAC name is 1-[3-[5-(dimethylamino)-2-propylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[5-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]phenyl]urea.
Molecular Properties
| Compound Name | 1-[3-[5-(dimethylamino)-2-propylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[5-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]phenyl]urea |
|---|---|
| PubChem CID | 172793800 |
| Molecular Formula | C29H26F4N8O3S |
| Molecular Weight | 642.64 g/mol |
| Exact Mass | 642.18 |
| IUPAC Name | 1-[3-[5-(dimethylamino)-2-propylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[5-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]phenyl]urea |
| SMILES | CCCc1ccc(N(C)C)cc1N1C(=O)CSC1=NC(=O)Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cn3)n2)cc1F |
| InChI | InChI=1S/C29H26F4N8O3S/c1-4-5-17-6-8-19(39(2)3)13-23(17)41-25(42)15-45-28(41)37-27(43)36-22-10-7-18(12-21(22)30)26-35-16-40(38-26)24-11-9-20(14-34-24)44-29(31,32)33/h6-14,16H,4-5,15H2,1-3H3,(H,36,43) |
| InChIKey | PXSXCEYNJOQQAK-UHFFFAOYSA-N |
| XLogP | 6.05 |
| TPSA | 117.84 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 9 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 45 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 642.64 |
| LogP ≤ 5 | 6.05 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'rhod_sat_C(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 1-[3-[5-(dimethylamino)-2-propylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[5-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]phenyl]urea?
The IUPAC name of 1-[3-[5-(dimethylamino)-2-propylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[5-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]phenyl]urea (CID 172793800) is 1-[3-[5-(dimethylamino)-2-propylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[5-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]phenyl]urea.
What is the SMILES notation for 1-[3-[5-(dimethylamino)-2-propylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[5-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]phenyl]urea?
The canonical SMILES for 1-[3-[5-(dimethylamino)-2-propylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[5-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]phenyl]urea is CCCc1ccc(N(C)C)cc1N1C(=O)CSC1=NC(=O)Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cn3)n2)cc1F.
What is the InChIKey of 1-[3-[5-(dimethylamino)-2-propylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[5-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]phenyl]urea?
The InChIKey is PXSXCEYNJOQQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F4N8O3S/c1-4-5-17-6-8-19(39(2)3)13-23(17)41-25(42)15-45-28(41)37-27(43)36-22-10-7-18(12-21(22)30)26-35-16-40(38-26)24-11-9-20(14-34-24)44-29(31,32)33/h6-14,16H,4-5,15H2,1-3H3,(H,36,43).
What are the key properties of 1-[3-[5-(dimethylamino)-2-propylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[5-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]phenyl]urea?
1-[3-[5-(dimethylamino)-2-propylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[5-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]phenyl]urea has a molecular weight of 642.64 g/mol, XLogP of 6.05, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-(dimethylamino)-2-propylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[5-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]phenyl]urea is sourced from PubChem (CID 172793800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 172793800 — identifiers, structure, computed properties (public domain)
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