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Molecule
Gw 501516
CAS: 317318-70-0 · C21H18F3NO3S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 317318-70-0
- Molecular Formula
- C21H18F3NO3S2
- Molecular Mass
- 453.51 g/mol
Identifiers
CAS Registry Number
317318-70-0
SMILES
Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChI Key
YDBLKRPLXZNVNB-UHFFFAOYSA-N
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)
Names and Synonyms
- Gw 501516 Common Name
- Acetic acid, 2-[2-methyl-4-[[[4-methyl-2-[4-(trifluoromethyl)phenyl]-5-thiazolyl]methyl]thio]phenoxy]- Synonym
- Acetic acid, [2-methyl-4-[[[4-methyl-2-[4-(trifluoromethyl)phenyl]-5-thiazolyl]methyl]thio]phenoxy]- Synonym
- 2-[2-Methyl-4-[[[4-methyl-2-[4-(trifluoromethyl)phenyl]-5-thiazolyl]methyl]thio]phenoxy]acetic acid Synonym
- GW 501516 Synonym
- GW 1516 Synonym
- 2-[2-Methyl-4-[[[4-methyl-2-[4-(trifluoromethyl)phenyl]thiazol-5-yl]methyl]thio]phenoxy]acetic acid Synonym
- [2-Methyl-4-[([4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl)thio]phenoxy]acetic acid Synonym
- 2-(4-((2-(4-(Trifluoromethyl)phenyl)-4-methylthiazol-5-yl)methylthio)-2-methylphenoxy)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 453.51 g/mol | CAS Common Chemistry |
| 453.5070000000002 g/mol | RDKit | |
| 453.507 g/mol | RDKit | |
| 455.386 g/mol | chempirical lib | |
| 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 |
| 6.2014 | RDKit | |
| Molar Refractivity | 111.15980000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2381 | RDKit |
| Exact Mass | 453.06802009599994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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 |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 453.51 g/mol. Edit any field — others recompute live.
