2-methyl-2-[[4-[2-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]oxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid

C21H19F3N2O4S2 — CID 11648738

IUPAC2-methyl-2-[[4-[2-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]oxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
SMILESCC(C)(Sc1nc(CCOc2ccc(-c3ccc(OC(F)(F)F)cc3)cn2)cs1)C(=O)O
InChIInChI=1S/C21H19F3N2O4S2/c1-20(2,18(27)28)32-19-26-15(12-31-19)9-10-29-17-8-5-14(11-25-17)13-3-6-16(7-4-13)30-21(22,23)24/h3-8,11-12H,9-10H2,1-2H3,(H,27,28)
InChIKeyVFENDPXXQRVXAU-UHFFFAOYSA-N
MW484.52 g/mol
LogP5.68
Rot. Bonds9

About 2-methyl-2-[[4-[2-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]oxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid

2-methyl-2-[[4-[2-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]oxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid (PubChem CID 11648738) has the molecular formula C21H19F3N2O4S2 and a molecular weight of 484.52 g/mol. Its IUPAC name is 2-methyl-2-[[4-[2-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]oxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[4-[2-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]oxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
PubChem CID11648738
Molecular FormulaC21H19F3N2O4S2
Molecular Weight484.52 g/mol
Exact Mass484.07
IUPAC Name2-methyl-2-[[4-[2-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]oxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
SMILESCC(C)(Sc1nc(CCOc2ccc(-c3ccc(OC(F)(F)F)cc3)cn2)cs1)C(=O)O
InChIInChI=1S/C21H19F3N2O4S2/c1-20(2,18(27)28)32-19-26-15(12-31-19)9-10-29-17-8-5-14(11-25-17)13-3-6-16(7-4-13)30-21(22,23)24/h3-8,11-12H,9-10H2,1-2H3,(H,27,28)
InChIKeyVFENDPXXQRVXAU-UHFFFAOYSA-N
XLogP5.68
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.52
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[4-[2-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]oxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid?
The IUPAC name of 2-methyl-2-[[4-[2-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]oxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid (CID 11648738) is 2-methyl-2-[[4-[2-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]oxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[[4-[2-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]oxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid?
The canonical SMILES for 2-methyl-2-[[4-[2-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]oxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid is CC(C)(Sc1nc(CCOc2ccc(-c3ccc(OC(F)(F)F)cc3)cn2)cs1)C(=O)O.
What is the InChIKey of 2-methyl-2-[[4-[2-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]oxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid?
The InChIKey is VFENDPXXQRVXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O4S2/c1-20(2,18(27)28)32-19-26-15(12-31-19)9-10-29-17-8-5-14(11-25-17)13-3-6-16(7-4-13)30-21(22,23)24/h3-8,11-12H,9-10H2,1-2H3,(H,27,28).
What are the key properties of 2-methyl-2-[[4-[2-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]oxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid?
2-methyl-2-[[4-[2-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]oxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid has a molecular weight of 484.52 g/mol, XLogP of 5.68, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[4-[2-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]oxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 11648738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).