2-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetic acid;ethyl 2-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetate;ethyl 2-[4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetate

C69H59F16N3O9S6 — CID 87966598

IUPAC2-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetic acid;ethyl 2-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetate;ethyl 2-[4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetate
SMILESCCOC(=O)COc1ccc(SCc2sc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc2C)cc1C.CCOC(=O)COc1ccc(SCc2sc(-c3ccc(C(F)(F)F)c(F)c3)nc2C)cc1C.Cc1cc(SCc2sc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc2C)ccc1OCC(=O)O
InChIInChI=1S/C24H21F6NO3S2.C23H21F4NO3S2.C22H17F6NO3S2/c1-4-33-21(32)11-34-19-6-5-18(7-13(19)2)35-12-20-14(3)31-22(36-20)15-8-16(23(25,26)27)10-17(9-15)24(28,29)30;1-4-30-21(29)11-31-19-8-6-16(9-13(19)2)32-12-20-14(3)28-22(33-20)15-5-7-17(18(24)10-15)23(25,26)27;1-11-5-16(3-4-17(11)32-9-19(30)31)33-10-18-12(2)29-20(34-18)13-6-14(21(23,24)25)8-15(7-13)22(26,27)28/h5-10H,4,11-12H2,1-3H3;5-10H,4,11-12H2,1-3H3;3-8H,9-10H2,1-2H3,(H,30,31)
InChIKeyUAOQMTKGCQRIDD-UHFFFAOYSA-N
MW1570.61 g/mol
LogP21.74
Rot. Bonds23

About 2-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetic acid;ethyl 2-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetate;ethyl 2-[4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetate

2-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetic acid;ethyl 2-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetate;ethyl 2-[4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetate (PubChem CID 87966598) has the molecular formula C69H59F16N3O9S6 and a molecular weight of 1570.61 g/mol. Its IUPAC name is 2-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetic acid;ethyl 2-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetate;ethyl 2-[4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetate.

Molecular Properties

Compound Name2-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetic acid;ethyl 2-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetate;ethyl 2-[4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetate
PubChem CID87966598
Molecular FormulaC69H59F16N3O9S6
Molecular Weight1570.61 g/mol
Exact Mass1569.23
IUPAC Name2-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetic acid;ethyl 2-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetate;ethyl 2-[4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetate
SMILESCCOC(=O)COc1ccc(SCc2sc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc2C)cc1C.CCOC(=O)COc1ccc(SCc2sc(-c3ccc(C(F)(F)F)c(F)c3)nc2C)cc1C.Cc1cc(SCc2sc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc2C)ccc1OCC(=O)O
InChIInChI=1S/C24H21F6NO3S2.C23H21F4NO3S2.C22H17F6NO3S2/c1-4-33-21(32)11-34-19-6-5-18(7-13(19)2)35-12-20-14(3)31-22(36-20)15-8-16(23(25,26)27)10-17(9-15)24(28,29)30;1-4-30-21(29)11-31-19-8-6-16(9-13(19)2)32-12-20-14(3)28-22(33-20)15-5-7-17(18(24)10-15)23(25,26)27;1-11-5-16(3-4-17(11)32-9-19(30)31)33-10-18-12(2)29-20(34-18)13-6-14(21(23,24)25)8-15(7-13)22(26,27)28/h5-10H,4,11-12H2,1-3H3;5-10H,4,11-12H2,1-3H3;3-8H,9-10H2,1-2H3,(H,30,31)
InChIKeyUAOQMTKGCQRIDD-UHFFFAOYSA-N
XLogP21.74
TPSA156.26 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds23
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001570.61
LogP ≤ 521.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Analyze 2-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetic acid;ethyl 2-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetate;ethyl 2-[4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetic acid;ethyl 2-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetate;ethyl 2-[4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetate?
The IUPAC name of 2-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetic acid;ethyl 2-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetate;ethyl 2-[4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetate (CID 87966598) is 2-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetic acid;ethyl 2-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetate;ethyl 2-[4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetate.
What is the SMILES notation for 2-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetic acid;ethyl 2-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetate;ethyl 2-[4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetate?
The canonical SMILES for 2-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetic acid;ethyl 2-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetate;ethyl 2-[4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetate is CCOC(=O)COc1ccc(SCc2sc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc2C)cc1C.CCOC(=O)COc1ccc(SCc2sc(-c3ccc(C(F)(F)F)c(F)c3)nc2C)cc1C.Cc1cc(SCc2sc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc2C)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetic acid;ethyl 2-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetate;ethyl 2-[4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetate?
The InChIKey is UAOQMTKGCQRIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F6NO3S2.C23H21F4NO3S2.C22H17F6NO3S2/c1-4-33-21(32)11-34-19-6-5-18(7-13(19)2)35-12-20-14(3)31-22(36-20)15-8-16(23(25,26)27)10-17(9-15)24(28,29)30;1-4-30-21(29)11-31-19-8-6-16(9-13(19)2)32-12-20-14(3)28-22(33-20)15-5-7-17(18(24)10-15)23(25,26)27;1-11-5-16(3-4-17(11)32-9-19(30)31)33-10-18-12(2)29-20(34-18)13-6-14(21(23,24)25)8-15(7-13)22(26,27)28/h5-10H,4,11-12H2,1-3H3;5-10H,4,11-12H2,1-3H3;3-8H,9-10H2,1-2H3,(H,30,31).
What are the key properties of 2-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetic acid;ethyl 2-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetate;ethyl 2-[4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetate?
2-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetic acid;ethyl 2-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetate;ethyl 2-[4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetate has a molecular weight of 1570.61 g/mol, XLogP of 21.74, 23 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetic acid;ethyl 2-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetate;ethyl 2-[4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetate is sourced from PubChem (CID 87966598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).