2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfinyl]phenoxy]acetic acid

C21H18F3NO4S2 — CID 71464601

IUPAC2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfinyl]phenoxy]acetic acid
SMILESCc1cc(S(=O)Cc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIInChI=1S/C21H18F3NO4S2/c1-12-9-16(7-8-17(12)29-10-19(26)27)31(28)11-18-13(2)25-20(30-18)14-3-5-15(6-4-14)21(22,23)24/h3-9H,10-11H2,1-2H3,(H,26,27)
InChIKeyHIAJAADVHQENJP-UHFFFAOYSA-N
MW469.51 g/mol
LogP5.22
Rot. Bonds7

About 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfinyl]phenoxy]acetic acid

2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfinyl]phenoxy]acetic acid (PubChem CID 71464601) has the molecular formula C21H18F3NO4S2 and a molecular weight of 469.51 g/mol. Its IUPAC name is 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfinyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfinyl]phenoxy]acetic acid
PubChem CID71464601
Molecular FormulaC21H18F3NO4S2
Molecular Weight469.51 g/mol
Exact Mass469.06
IUPAC Name2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfinyl]phenoxy]acetic acid
SMILESCc1cc(S(=O)Cc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIInChI=1S/C21H18F3NO4S2/c1-12-9-16(7-8-17(12)29-10-19(26)27)31(28)11-18-13(2)25-20(30-18)14-3-5-15(6-4-14)21(22,23)24/h3-9H,10-11H2,1-2H3,(H,26,27)
InChIKeyHIAJAADVHQENJP-UHFFFAOYSA-N
XLogP5.22
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.51
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid;toluene
CID 143721236
2-[4-[ethyl-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]amino]-2-methylphenoxy]acetic acid
CID 11317226
2-[5-chloro-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid
CID 10195738
2-[2-methyl-4-[[4-(phenylsulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid
CID 10175087
methyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate
CID 11259888
ethyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate
CID 11525877
2-[2-methyl-4-[[4-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenoxy]acetic acid
CID 10174441
2-[4-[cyclohexylidene-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxyamino]methyl]-2-methylphenoxy]acetic acid
CID 91084605
2-[4-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethylsulfanyl]-2-methylphenoxy]acetic acid
CID 10288859
CID 87878385
CID 87878385
2-[2-methyl-4-[(1S)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-phenylethyl]sulfanylphenoxy]acetic acid
CID 59193101
2-[4-[(E)-ethylidene-[2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-λ4-sulfanyl]-2-methylphenoxy]acetic acid
CID 162553357

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfinyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfinyl]phenoxy]acetic acid (CID 71464601) is 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfinyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfinyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfinyl]phenoxy]acetic acid is Cc1cc(S(=O)Cc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfinyl]phenoxy]acetic acid?
The InChIKey is HIAJAADVHQENJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO4S2/c1-12-9-16(7-8-17(12)29-10-19(26)27)31(28)11-18-13(2)25-20(30-18)14-3-5-15(6-4-14)21(22,23)24/h3-9H,10-11H2,1-2H3,(H,26,27).
What are the key properties of 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfinyl]phenoxy]acetic acid?
2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfinyl]phenoxy]acetic acid has a molecular weight of 469.51 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfinyl]phenoxy]acetic acid is sourced from PubChem (CID 71464601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).