methyl 2-[5-fluoro-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate

C22H21F4NO3S2 — CID 71069826

IUPACmethyl 2-[5-fluoro-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate
SMILESCOC(=O)COc1cc(F)c(SCC2SC(c3ccc(C(F)(F)F)cc3)=NC2C)cc1C
InChIInChI=1S/C22H21F4NO3S2/c1-12-8-18(16(23)9-17(12)30-10-20(28)29-3)31-11-19-13(2)27-21(32-19)14-4-6-15(7-5-14)22(24,25)26/h4-9,13,19H,10-11H2,1-3H3
InChIKeyOJNKTXUFVBYSNI-UHFFFAOYSA-N
MW487.54 g/mol
LogP5.75
Rot. Bonds7

About methyl 2-[5-fluoro-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate

methyl 2-[5-fluoro-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate (PubChem CID 71069826) has the molecular formula C22H21F4NO3S2 and a molecular weight of 487.54 g/mol. Its IUPAC name is methyl 2-[5-fluoro-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[5-fluoro-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate
PubChem CID71069826
Molecular FormulaC22H21F4NO3S2
Molecular Weight487.54 g/mol
Exact Mass487.09
IUPAC Namemethyl 2-[5-fluoro-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate
SMILESCOC(=O)COc1cc(F)c(SCC2SC(c3ccc(C(F)(F)F)cc3)=NC2C)cc1C
InChIInChI=1S/C22H21F4NO3S2/c1-12-8-18(16(23)9-17(12)30-10-20(28)29-3)31-11-19-13(2)27-21(32-19)14-4-6-15(7-5-14)22(24,25)26/h4-9,13,19H,10-11H2,1-3H3
InChIKeyOJNKTXUFVBYSNI-UHFFFAOYSA-N
XLogP5.75
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.54
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-fluoro-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate?
The IUPAC name of methyl 2-[5-fluoro-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate (CID 71069826) is methyl 2-[5-fluoro-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[5-fluoro-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[5-fluoro-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate is COC(=O)COc1cc(F)c(SCC2SC(c3ccc(C(F)(F)F)cc3)=NC2C)cc1C.
What is the InChIKey of methyl 2-[5-fluoro-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate?
The InChIKey is OJNKTXUFVBYSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4NO3S2/c1-12-8-18(16(23)9-17(12)30-10-20(28)29-3)31-11-19-13(2)27-21(32-19)14-4-6-15(7-5-14)22(24,25)26/h4-9,13,19H,10-11H2,1-3H3.
What are the key properties of methyl 2-[5-fluoro-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate?
methyl 2-[5-fluoro-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate has a molecular weight of 487.54 g/mol, XLogP of 5.75, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-fluoro-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate is sourced from PubChem (CID 71069826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).