2-methyl-2-[[4-[2-[4-[4-(trifluoromethyl)-1,4-dihydropyrimidin-2-yl]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid

C20H20F3N3O3S2 — CID 163916183

IUPAC2-methyl-2-[[4-[2-[4-[4-(trifluoromethyl)-1,4-dihydropyrimidin-2-yl]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
SMILESCC(C)(Sc1nc(CCOc2ccc(C3=NC(C(F)(F)F)C=CN3)cc2)cs1)C(=O)O
InChIInChI=1S/C20H20F3N3O3S2/c1-19(2,17(27)28)31-18-25-13(11-30-18)8-10-29-14-5-3-12(4-6-14)16-24-9-7-15(26-16)20(21,22)23/h3-7,9,11,15H,8,10H2,1-2H3,(H,24,26)(H,27,28)
InChIKeyQWLGIXQEYHKDCV-UHFFFAOYSA-N
MW471.53 g/mol
LogP4.51
Rot. Bonds8

About 2-methyl-2-[[4-[2-[4-[4-(trifluoromethyl)-1,4-dihydropyrimidin-2-yl]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid

2-methyl-2-[[4-[2-[4-[4-(trifluoromethyl)-1,4-dihydropyrimidin-2-yl]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid (PubChem CID 163916183) has the molecular formula C20H20F3N3O3S2 and a molecular weight of 471.53 g/mol. Its IUPAC name is 2-methyl-2-[[4-[2-[4-[4-(trifluoromethyl)-1,4-dihydropyrimidin-2-yl]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[4-[2-[4-[4-(trifluoromethyl)-1,4-dihydropyrimidin-2-yl]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
PubChem CID163916183
Molecular FormulaC20H20F3N3O3S2
Molecular Weight471.53 g/mol
Exact Mass471.09
IUPAC Name2-methyl-2-[[4-[2-[4-[4-(trifluoromethyl)-1,4-dihydropyrimidin-2-yl]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
SMILESCC(C)(Sc1nc(CCOc2ccc(C3=NC(C(F)(F)F)C=CN3)cc2)cs1)C(=O)O
InChIInChI=1S/C20H20F3N3O3S2/c1-19(2,17(27)28)31-18-25-13(11-30-18)8-10-29-14-5-3-12(4-6-14)16-24-9-7-15(26-16)20(21,22)23/h3-7,9,11,15H,8,10H2,1-2H3,(H,24,26)(H,27,28)
InChIKeyQWLGIXQEYHKDCV-UHFFFAOYSA-N
XLogP4.51
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.53
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-methyl-2-[[4-[2-[4-(4-methylphenyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
CID 143570784
2-methyl-2-[[4-[2-[4-(2-phenylethynyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
CID 59759414
2-methyl-2-[[4-[2-[4-(5-methylthiophen-2-yl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
CID 59758960
2-[[4-[2-[4-(5-fluoro-2-pyridinyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
CID 59758863
2-methyl-2-[[4-[2-[5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]oxyethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
CID 59758949
2-[[4-[2-[4-[benzoyl(methyl)amino]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
CID 59759346
2-[[4-[2-[6-(4-fluorophenyl)pyridazin-3-yl]oxyethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
CID 59759041
tert-butyl 2-methyl-2-[[4-[2-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoate
CID 59759366
[4-[2-[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]ethoxy]phenyl] benzoate
CID 59759011
2-[[4-[2-[[5-(3-bromophenyl)-2-pyridinyl]oxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
CID 11655924
2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[3-(4-methylphenoxy)propyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
CID 59759181
2-[[4-[2-[4-(4-fluorophenyl)-2-nitrophenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
CID 59759209

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[4-[2-[4-[4-(trifluoromethyl)-1,4-dihydropyrimidin-2-yl]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid?
The IUPAC name of 2-methyl-2-[[4-[2-[4-[4-(trifluoromethyl)-1,4-dihydropyrimidin-2-yl]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid (CID 163916183) is 2-methyl-2-[[4-[2-[4-[4-(trifluoromethyl)-1,4-dihydropyrimidin-2-yl]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[[4-[2-[4-[4-(trifluoromethyl)-1,4-dihydropyrimidin-2-yl]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid?
The canonical SMILES for 2-methyl-2-[[4-[2-[4-[4-(trifluoromethyl)-1,4-dihydropyrimidin-2-yl]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid is CC(C)(Sc1nc(CCOc2ccc(C3=NC(C(F)(F)F)C=CN3)cc2)cs1)C(=O)O.
What is the InChIKey of 2-methyl-2-[[4-[2-[4-[4-(trifluoromethyl)-1,4-dihydropyrimidin-2-yl]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid?
The InChIKey is QWLGIXQEYHKDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O3S2/c1-19(2,17(27)28)31-18-25-13(11-30-18)8-10-29-14-5-3-12(4-6-14)16-24-9-7-15(26-16)20(21,22)23/h3-7,9,11,15H,8,10H2,1-2H3,(H,24,26)(H,27,28).
What are the key properties of 2-methyl-2-[[4-[2-[4-[4-(trifluoromethyl)-1,4-dihydropyrimidin-2-yl]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid?
2-methyl-2-[[4-[2-[4-[4-(trifluoromethyl)-1,4-dihydropyrimidin-2-yl]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid has a molecular weight of 471.53 g/mol, XLogP of 4.51, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[4-[2-[4-[4-(trifluoromethyl)-1,4-dihydropyrimidin-2-yl]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 163916183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).