2-[2-[3-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]acetic acid

C22H18F3NO5S — CID 58541267

IUPAC2-[2-[3-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]acetic acid
SMILESCOc1ccc(Oc2ccc(C(F)(F)F)cc2CC(=O)Cc2nc(CC(=O)O)cs2)cc1
InChIInChI=1S/C22H18F3NO5S/c1-30-17-3-5-18(6-4-17)31-19-7-2-14(22(23,24)25)8-13(19)9-16(27)11-20-26-15(12-32-20)10-21(28)29/h2-8,12H,9-11H2,1H3,(H,28,29)
InChIKeyPGPVFXIVXKFMSL-UHFFFAOYSA-N
MW465.45 g/mol
LogP4.94
Rot. Bonds9

About 2-[2-[3-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]acetic acid

2-[2-[3-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]acetic acid (PubChem CID 58541267) has the molecular formula C22H18F3NO5S and a molecular weight of 465.45 g/mol. Its IUPAC name is 2-[2-[3-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[3-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]acetic acid
PubChem CID58541267
Molecular FormulaC22H18F3NO5S
Molecular Weight465.45 g/mol
Exact Mass465.09
IUPAC Name2-[2-[3-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]acetic acid
SMILESCOc1ccc(Oc2ccc(C(F)(F)F)cc2CC(=O)Cc2nc(CC(=O)O)cs2)cc1
InChIInChI=1S/C22H18F3NO5S/c1-30-17-3-5-18(6-4-17)31-19-7-2-14(22(23,24)25)8-13(19)9-16(27)11-20-26-15(12-32-20)10-21(28)29/h2-8,12H,9-11H2,1H3,(H,28,29)
InChIKeyPGPVFXIVXKFMSL-UHFFFAOYSA-N
XLogP4.94
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.45
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-[3-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]acetic acid with MolForge

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Related Compounds

4-[2-[2-[4-(5-Phenylpentoxy)phenoxy]acetyl]-1,3-thiazol-4-yl]butanoic acid
CID 54580794
2-[[2-(Cyclohexylmethoxy)-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid
CID 11977686
2-[[2-Phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid
CID 11979190
3-[2,5-Dimethyl-4-[3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propoxy]phenyl]-2,2-dimethylpropanoic acid
CID 16734476
3-[5-Cyclopropyl-2-methyl-4-[3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propoxy]phenyl]propanoic acid
CID 16734538
2-Methyl-3-[4-[3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propoxy]phenyl]propanoic acid
CID 16734726
3-[4-[3-[4-[4-(Trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propoxy]phenyl]butanoic acid
CID 16734727
ethyl (Z)-4-(4-phenylmethoxyphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]but-2-enoate
CID 20775659
Methyl (+/-)-3[4-(trifluoromethyl)thiazol-2-yl]-4-(4-benzyloxyphenyl)butanoate
CID 20775667
(Z)-4-(4-phenylmethoxyphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]but-2-enoic acid
CID 22496018
4-(4-Phenylmethoxyphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butanoic acid
CID 22496020
2-(4-Phenylmethoxyphenyl)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanone
CID 22496023

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[3-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]acetic acid (CID 58541267) is 2-[2-[3-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[3-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[3-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]acetic acid is COc1ccc(Oc2ccc(C(F)(F)F)cc2CC(=O)Cc2nc(CC(=O)O)cs2)cc1.
What is the InChIKey of 2-[2-[3-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is PGPVFXIVXKFMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3NO5S/c1-30-17-3-5-18(6-4-17)31-19-7-2-14(22(23,24)25)8-13(19)9-16(27)11-20-26-15(12-32-20)10-21(28)29/h2-8,12H,9-11H2,1H3,(H,28,29).
What are the key properties of 2-[2-[3-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]acetic acid?
2-[2-[3-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 465.45 g/mol, XLogP of 4.94, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 58541267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).