About 2-[3-chloro-4-[[4-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methylsulfanyl]phenyl]acetic acid
2-[3-chloro-4-[[4-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methylsulfanyl]phenyl]acetic acid (PubChem CID 44627946) has the molecular formula C26H19ClF3NO3S2
and a molecular weight of 550.02 g/mol. Its IUPAC name is 2-[3-chloro-4-[[4-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methylsulfanyl]phenyl]acetic acid.
Molecular Properties
| Compound Name | 2-[3-chloro-4-[[4-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methylsulfanyl]phenyl]acetic acid |
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| PubChem CID | 44627946 |
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| Molecular Formula | C26H19ClF3NO3S2 |
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| Molecular Weight | 550.02 g/mol |
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| Exact Mass | 549.04 |
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| IUPAC Name | 2-[3-chloro-4-[[4-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methylsulfanyl]phenyl]acetic acid |
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| SMILES | COc1ccc(-c2nc(CSc3ccc(CC(=O)O)cc3Cl)sc2-c2ccc(C(F)(F)F)cc2)cc1 |
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| InChI | InChI=1S/C26H19ClF3NO3S2/c1-34-19-9-5-16(6-10-19)24-25(17-3-7-18(8-4-17)26(28,29)30)36-22(31-24)14-35-21-11-2-15(12-20(21)27)13-23(32)33/h2-12H,13-14H2,1H3,(H,32,33) |
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| InChIKey | IXVHSUFILSMKIN-UHFFFAOYSA-N |
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| XLogP | 8.08 |
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| TPSA | 59.42 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 550.02 |
| LogP ≤ 5 | 8.08 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 2-[3-chloro-4-[[4-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methylsulfanyl]phenyl]acetic acid?
The IUPAC name of 2-[3-chloro-4-[[4-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methylsulfanyl]phenyl]acetic acid (CID 44627946) is 2-[3-chloro-4-[[4-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methylsulfanyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-chloro-4-[[4-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methylsulfanyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-chloro-4-[[4-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methylsulfanyl]phenyl]acetic acid is COc1ccc(-c2nc(CSc3ccc(CC(=O)O)cc3Cl)sc2-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 2-[3-chloro-4-[[4-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methylsulfanyl]phenyl]acetic acid?
The InChIKey is IXVHSUFILSMKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClF3NO3S2/c1-34-19-9-5-16(6-10-19)24-25(17-3-7-18(8-4-17)26(28,29)30)36-22(31-24)14-35-21-11-2-15(12-20(21)27)13-23(32)33/h2-12H,13-14H2,1H3,(H,32,33).
What are the key properties of 2-[3-chloro-4-[[4-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methylsulfanyl]phenyl]acetic acid?
2-[3-chloro-4-[[4-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methylsulfanyl]phenyl]acetic acid has a molecular weight of 550.02 g/mol, XLogP of 8.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-[[4-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methylsulfanyl]phenyl]acetic acid is sourced from PubChem (CID 44627946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).