About 2-[2-methyl-5-(4-methylsulfanylphenyl)-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid
2-[2-methyl-5-(4-methylsulfanylphenyl)-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid (PubChem CID 16734354) has the molecular formula C27H22F3NO4S2
and a molecular weight of 545.60 g/mol. Its IUPAC name is 2-[2-methyl-5-(4-methylsulfanylphenyl)-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid.
Molecular Properties
| Compound Name | 2-[2-methyl-5-(4-methylsulfanylphenyl)-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid |
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| PubChem CID | 16734354 |
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| Molecular Formula | C27H22F3NO4S2 |
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| Molecular Weight | 545.60 g/mol |
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| Exact Mass | 545.09 |
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| IUPAC Name | 2-[2-methyl-5-(4-methylsulfanylphenyl)-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid |
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| SMILES | CSc1ccc(-c2cc(OCC(=O)O)c(C)cc2OCc2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1 |
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| InChI | InChI=1S/C27H22F3NO4S2/c1-16-11-24(21(12-23(16)35-14-26(32)33)17-5-9-20(36-2)10-6-17)34-13-25-31-22(15-37-25)18-3-7-19(8-4-18)27(28,29)30/h3-12,15H,13-14H2,1-2H3,(H,32,33) |
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| InChIKey | WJCKSRLTFVDVOC-UHFFFAOYSA-N |
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| XLogP | 7.57 |
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| TPSA | 68.65 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 545.60 |
| LogP ≤ 5 | 7.57 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 2-[2-methyl-5-(4-methylsulfanylphenyl)-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-5-(4-methylsulfanylphenyl)-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid (CID 16734354) is 2-[2-methyl-5-(4-methylsulfanylphenyl)-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-5-(4-methylsulfanylphenyl)-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-5-(4-methylsulfanylphenyl)-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid is CSc1ccc(-c2cc(OCC(=O)O)c(C)cc2OCc2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1.
What is the InChIKey of 2-[2-methyl-5-(4-methylsulfanylphenyl)-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid?
The InChIKey is WJCKSRLTFVDVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3NO4S2/c1-16-11-24(21(12-23(16)35-14-26(32)33)17-5-9-20(36-2)10-6-17)34-13-25-31-22(15-37-25)18-3-7-19(8-4-18)27(28,29)30/h3-12,15H,13-14H2,1-2H3,(H,32,33).
What are the key properties of 2-[2-methyl-5-(4-methylsulfanylphenyl)-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid?
2-[2-methyl-5-(4-methylsulfanylphenyl)-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid has a molecular weight of 545.60 g/mol, XLogP of 7.57, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-5-(4-methylsulfanylphenyl)-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid is sourced from PubChem (CID 16734354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).