About 2-[2-methyl-4-[[4-(phenylsulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid
2-[2-methyl-4-[[4-(phenylsulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid (PubChem CID 10175087) has the molecular formula C27H22F3NO3S3
and a molecular weight of 561.67 g/mol. Its IUPAC name is 2-[2-methyl-4-[[4-(phenylsulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid.
Molecular Properties
| Compound Name | 2-[2-methyl-4-[[4-(phenylsulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid |
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| PubChem CID | 10175087 |
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| Molecular Formula | C27H22F3NO3S3 |
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| Molecular Weight | 561.67 g/mol |
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| Exact Mass | 561.07 |
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| IUPAC Name | 2-[2-methyl-4-[[4-(phenylsulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid |
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| SMILES | Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2CSc2ccccc2)ccc1OCC(=O)O |
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| InChI | InChI=1S/C27H22F3NO3S3/c1-17-13-21(11-12-23(17)34-14-25(32)33)36-16-24-22(15-35-20-5-3-2-4-6-20)31-26(37-24)18-7-9-19(10-8-18)27(28,29)30/h2-13H,14-16H2,1H3,(H,32,33) |
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| InChIKey | ZFZFUVDVQDFXCO-UHFFFAOYSA-N |
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| XLogP | 8.19 |
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| TPSA | 59.42 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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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 | 561.67 |
| LogP ≤ 5 | 8.19 |
| 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-4-[[4-(phenylsulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[[4-(phenylsulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid (CID 10175087) is 2-[2-methyl-4-[[4-(phenylsulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[[4-(phenylsulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[[4-(phenylsulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid is Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2CSc2ccccc2)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-methyl-4-[[4-(phenylsulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid?
The InChIKey is ZFZFUVDVQDFXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3NO3S3/c1-17-13-21(11-12-23(17)34-14-25(32)33)36-16-24-22(15-35-20-5-3-2-4-6-20)31-26(37-24)18-7-9-19(10-8-18)27(28,29)30/h2-13H,14-16H2,1H3,(H,32,33).
What are the key properties of 2-[2-methyl-4-[[4-(phenylsulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid?
2-[2-methyl-4-[[4-(phenylsulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid has a molecular weight of 561.67 g/mol, XLogP of 8.19, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[[4-(phenylsulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid is sourced from PubChem (CID 10175087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).