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

C23H22F3NO3S2 — CID 11525877

IUPACethyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)cc1C
InChIInChI=1S/C23H22F3NO3S2/c1-4-29-21(28)12-30-19-10-9-18(11-14(19)2)31-13-20-15(3)27-22(32-20)16-5-7-17(8-6-16)23(24,25)26/h5-11H,4,12-13H2,1-3H3
InChIKeyUFVBRBHUNZQEET-UHFFFAOYSA-N
MW481.56 g/mol
LogP6.68
Rot. Bonds8

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

ethyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate (PubChem CID 11525877) has the molecular formula C23H22F3NO3S2 and a molecular weight of 481.56 g/mol. Its IUPAC name is ethyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate
PubChem CID11525877
Molecular FormulaC23H22F3NO3S2
Molecular Weight481.56 g/mol
Exact Mass481.10
IUPAC Nameethyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)cc1C
InChIInChI=1S/C23H22F3NO3S2/c1-4-29-21(28)12-30-19-10-9-18(11-14(19)2)31-13-20-15(3)27-22(32-20)16-5-7-17(8-6-16)23(24,25)26/h5-11H,4,12-13H2,1-3H3
InChIKeyUFVBRBHUNZQEET-UHFFFAOYSA-N
XLogP6.68
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.56
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate with MolForge

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Related Compounds

methyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate
CID 11259888
ethyl 2-[4-[[4-[(4-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetate
CID 91265536
2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid;toluene
CID 143721236
ethyl 2-[2-methyl-4-[[4-[(pyridin-3-ylmethylamino)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate
CID 91282373
2-[2-methyl-4-[[4-(phenylsulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid
CID 10175087
5-(chloromethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole;ethyl 2-bromoacetate;ethyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate;(4-hydroxy-3-methylphenyl) thiocyanate;2-methylphenol;2-methyl-4-sulfanylphenol
CID 159940845
3-[4-[[2-(4-tert-butylphenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]prop-1-en-2-ol
CID 89175281
ethyl 2-[2-ethyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]propanoate
CID 162535274
ethyl 2-[4-[(2,4-difluorophenyl)-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]sulfanyl-2-methylphenoxy]acetate
CID 11995992
diethyl 5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-1,3-benzodioxole-2,2-dicarboxylate
CID 141250596
2-[4-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethylsulfanyl]-2-methylphenoxy]acetic acid
CID 10288859
ethyl 2-[4-[(E)-C-benzyl-N-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]carbonimidoyl]-2-methylphenoxy]acetate
CID 24948819

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate (CID 11525877) is ethyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate is CCOC(=O)COc1ccc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)cc1C.
What is the InChIKey of ethyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate?
The InChIKey is UFVBRBHUNZQEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3NO3S2/c1-4-29-21(28)12-30-19-10-9-18(11-14(19)2)31-13-20-15(3)27-22(32-20)16-5-7-17(8-6-16)23(24,25)26/h5-11H,4,12-13H2,1-3H3.
What are the key properties of ethyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate?
ethyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate has a molecular weight of 481.56 g/mol, XLogP of 6.68, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate is sourced from PubChem (CID 11525877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).