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2-[4-[[[2-[3-Fluoro-4-(Trifluoromethyl)Phenyl]-4-Methyl-5-Thiazolyl]Methyl]Thio]-2-Methylphenoxy]Acetic Acid
CAS: 317318-84-6 | C21H17F4NO3S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 317318-84-6
- Molecular Formula
- C21H17F4NO3S2
- Molecular Mass
- 471.50 g/mol
Identifiers
CAS Registry Number
317318-84-6
SMILES
Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)c(F)c3)nc2C)ccc1OCC(=O)O
InChI Key
HWVNEWGKWRGSRK-UHFFFAOYSA-N
InChI
InChI=1S/C21H17F4NO3S2/c1-11-7-14(4-6-17(11)29-9-19(27)28)30-10-18-12(2)26-20(31-18)13-3-5-15(16(22)8-13)21(23,24)25/h3-8H,9-10H2,1-2H3,(H,27,28)
Names and Synonyms
- 2-[4-[[[2-[3-Fluoro-4-(Trifluoromethyl)Phenyl]-4-Methyl-5-Thiazolyl]Methyl]Thio]-2-Methylphenoxy]Acetic Acid Systematic Name
- Acetic acid, 2-[4-[[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-5-thiazolyl]methyl]thio]-2-methylphenoxy]- Synonym
- Acetic acid, [4-[[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-5-thiazolyl]methyl]thio]-2-methylphenoxy]- Synonym
- 2-[4-[[[2-[3-Fluoro-4-(trifluoromethyl)phenyl]-4-methyl-5-thiazolyl]methyl]thio]-2-methylphenoxy]acetic acid Synonym
- GWδ 0742 Synonym
- GW 0742 Synonym
- GW 0742X Synonym
- GW 610742 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 471.50 g/mol | CAS Common Chemistry |
| 471.4970000000002 g/mol | RDKit | |
| 471.497 g/mol | RDKit | |
| 473.376 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)COC1=CC=C(SCC=2SC(=NC2C)C=3C=CC(=C(F)C3)C(F)(F)F)C=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C21H17F4NO3S2/c1-11-7-14(4-6-17(11)29-9-19(27)28)30-10-18-12(2)26-20(31-18)13-3-5-15(16(22)8-13)21(23,24)25/h3-8H,9-10H2,1-2H3,(H,27,28) | CAS Common Chemistry |
| InChI Key | InChIKey=HWVNEWGKWRGSRK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-[4-[[[2-[3-Fluoro-4-(trifluoromethyl)phenyl]-4-methyl-5-thiazolyl]methyl]thio]-2-methylphenoxy]acetic acid | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 59.42 Ų | RDKit |
| LogP | 6.340540000000006 | RDKit |
| 6.3405 | RDKit | |
| Molar Refractivity | 111.11780000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2381 | RDKit |
| Exact Mass | 471.05859828399997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
