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Gw 501516
CAS: 317318-70-0 | C21H18F3NO3S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
317318-70-0
Molecular Formula:
C21H18F3NO3S2
Molecular Mass:
453.51 g/mol
Names and Synonyms:
Gw 501516
Acetic acid, 2-[2-methyl-4-[[[4-methyl-2-[4-(trifluoromethyl)phenyl]-5-thiazolyl]methyl]thio]phenoxy]-
Acetic acid, [2-methyl-4-[[[4-methyl-2-[4-(trifluoromethyl)phenyl]-5-thiazolyl]methyl]thio]phenoxy]-
2-[2-Methyl-4-[[[4-methyl-2-[4-(trifluoromethyl)phenyl]-5-thiazolyl]methyl]thio]phenoxy]acetic acid
GW 501516
GW 1516
2-[2-Methyl-4-[[[4-methyl-2-[4-(trifluoromethyl)phenyl]thiazol-5-yl]methyl]thio]phenoxy]acetic acid
[2-Methyl-4-[([4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl)thio]phenoxy]acetic acid
2-(4-((2-(4-(Trifluoromethyl)phenyl)-4-methylthiazol-5-yl)methylthio)-2-methylphenoxy)acetic acid
Identifiers:
SMILES:
Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChI:
InChI=1S/C21H18F3NO3S2/c1-12-9-16(7-8-17(12)28-10-19(26)27)29-11-18-13(2)25-20(30-18)14-3-5-15(6-4-14)21(22,23)24/h3-9H,10-11H2,1-2H3,(H,26,27)
Key Properties
Melting Point
133-134 °C (decomp)
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 453.51 g/mol | CAS Common Chemistry |
| 453.5070000000002 g/mol | RDKit | |
| 453.06802009599994 g/mol | RDKit | |
| Canonical SMILES | O=C(O)COC1=CC=C(SCC=2SC(=NC2C)C=3C=CC(=CC3)C(F)(F)F)C=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C21H18F3NO3S2/c1-12-9-16(7-8-17(12)28-10-19(26)27)29-11-18-13(2)25-20(30-18)14-3-5-15(6-4-14)21(22,23)24/h3-9H,10-11H2,1-2H3,(H,26,27) | CAS Common Chemistry |
| InChI Key | InChIKey=YDBLKRPLXZNVNB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 133-134 °C (decomp) | CAS Common Chemistry |
| Name | GW 501516 | CAS Common Chemistry |
| Heavy Atom Count | 30 | 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 | 6.201440000000006 | RDKit |
| Molar Refractivity | 111.15980000000003 | RDKit |
