(1Z)-1-[3-[2-(2,2-difluoroethoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[2-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]phenyl]urea
C28H22F5N7O4S — CID 155581480
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(1Z)-1-[3-[2-(2,2-difluoroethoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[2-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]phenyl]urea
SMILESCc1ccc(COCC(F)F)c(N2C(=O)CS/C2=N\C(=O)Nc2ccc(-c3nnn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1
InChIInChI=1S/C28H22F5N7O4S/c1-16-2-3-18(13-43-14-23(29)30)22(12-16)39-24(41)15-45-27(39)35-26(42)34-19-6-4-17(5-7-19)25-36-38-40(37-25)20-8-10-21(11-9-20)44-28(31,32)33/h2-12,23H,13-15H2,1H3,(H,34,42)/b35-27-
InChIKeyYJZWWSZTXBVAGJ-LSWMGQQCSA-N
MW647.59 g/mol
LogP5.99
Rot. Bonds9
About (1Z)-1-[3-[2-(2,2-difluoroethoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[2-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]phenyl]urea
(1Z)-1-[3-[2-(2,2-difluoroethoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[2-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]phenyl]urea (PubChem CID 155581480) has the molecular formula C28H22F5N7O4S and a molecular weight of 647.59 g/mol. Its IUPAC name is (1Z)-1-[3-[2-(2,2-difluoroethoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[2-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]phenyl]urea.
Molecular Properties
| Compound Name | (1Z)-1-[3-[2-(2,2-difluoroethoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[2-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]phenyl]urea |
|---|---|
| PubChem CID | 155581480 |
| Molecular Formula | C28H22F5N7O4S |
| Molecular Weight | 647.59 g/mol |
| Exact Mass | 647.14 |
| IUPAC Name | (1Z)-1-[3-[2-(2,2-difluoroethoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[2-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]phenyl]urea |
| SMILES | Cc1ccc(COCC(F)F)c(N2C(=O)CS/C2=N\C(=O)Nc2ccc(-c3nnn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1 |
| InChI | InChI=1S/C28H22F5N7O4S/c1-16-2-3-18(13-43-14-23(29)30)22(12-16)39-24(41)15-45-27(39)35-26(42)34-19-6-4-17(5-7-19)25-36-38-40(37-25)20-8-10-21(11-9-20)44-28(31,32)33/h2-12,23H,13-15H2,1H3,(H,34,42)/b35-27- |
| InChIKey | YJZWWSZTXBVAGJ-LSWMGQQCSA-N |
| XLogP | 5.99 |
| TPSA | 123.83 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 9 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 45 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 647.59 |
| LogP ≤ 5 | 5.99 |
| 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 (1Z)-1-[3-[2-(2,2-difluoroethoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[2-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]phenyl]urea?
The IUPAC name of (1Z)-1-[3-[2-(2,2-difluoroethoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[2-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]phenyl]urea (CID 155581480) is (1Z)-1-[3-[2-(2,2-difluoroethoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[2-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]phenyl]urea.
What is the SMILES notation for (1Z)-1-[3-[2-(2,2-difluoroethoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[2-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]phenyl]urea?
The canonical SMILES for (1Z)-1-[3-[2-(2,2-difluoroethoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[2-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]phenyl]urea is Cc1ccc(COCC(F)F)c(N2C(=O)CS/C2=N\C(=O)Nc2ccc(-c3nnn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1.
What is the InChIKey of (1Z)-1-[3-[2-(2,2-difluoroethoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[2-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]phenyl]urea?
The InChIKey is YJZWWSZTXBVAGJ-LSWMGQQCSA-N. The full InChI is InChI=1S/C28H22F5N7O4S/c1-16-2-3-18(13-43-14-23(29)30)22(12-16)39-24(41)15-45-27(39)35-26(42)34-19-6-4-17(5-7-19)25-36-38-40(37-25)20-8-10-21(11-9-20)44-28(31,32)33/h2-12,23H,13-15H2,1H3,(H,34,42)/b35-27-.
What are the key properties of (1Z)-1-[3-[2-(2,2-difluoroethoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[2-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]phenyl]urea?
(1Z)-1-[3-[2-(2,2-difluoroethoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[2-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]phenyl]urea has a molecular weight of 647.59 g/mol, XLogP of 5.99, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-[3-[2-(2,2-difluoroethoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[2-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]phenyl]urea is sourced from PubChem (CID 155581480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 155581480 — identifiers, structure, computed properties (public domain)
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