methyl 2-[[4-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]oxy]acetate

C18H14F3N3O3S — CID 156506742

IUPACmethyl 2-[[4-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]oxy]acetate
SMILESCOC(=O)COc1cc(-c2csc(Nc3cccc(C(F)(F)F)c3)n2)ccn1
InChIInChI=1S/C18H14F3N3O3S/c1-26-16(25)9-27-15-7-11(5-6-22-15)14-10-28-17(24-14)23-13-4-2-3-12(8-13)18(19,20)21/h2-8,10H,9H2,1H3,(H,23,24)
InChIKeyPPXDHQJDEIPENG-UHFFFAOYSA-N
MW409.39 g/mol
LogP4.52
Rot. Bonds6

About methyl 2-[[4-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]oxy]acetate

methyl 2-[[4-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]oxy]acetate (PubChem CID 156506742) has the molecular formula C18H14F3N3O3S and a molecular weight of 409.39 g/mol. Its IUPAC name is methyl 2-[[4-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]oxy]acetate
PubChem CID156506742
Molecular FormulaC18H14F3N3O3S
Molecular Weight409.39 g/mol
Exact Mass409.07
IUPAC Namemethyl 2-[[4-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]oxy]acetate
SMILESCOC(=O)COc1cc(-c2csc(Nc3cccc(C(F)(F)F)c3)n2)ccn1
InChIInChI=1S/C18H14F3N3O3S/c1-26-16(25)9-27-15-7-11(5-6-22-15)14-10-28-17(24-14)23-13-4-2-3-12(8-13)18(19,20)21/h2-8,10H,9H2,1H3,(H,23,24)
InChIKeyPPXDHQJDEIPENG-UHFFFAOYSA-N
XLogP4.52
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]oxy]acetate?
The IUPAC name of methyl 2-[[4-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]oxy]acetate (CID 156506742) is methyl 2-[[4-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]oxy]acetate.
What is the SMILES notation for methyl 2-[[4-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]oxy]acetate?
The canonical SMILES for methyl 2-[[4-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]oxy]acetate is COC(=O)COc1cc(-c2csc(Nc3cccc(C(F)(F)F)c3)n2)ccn1.
What is the InChIKey of methyl 2-[[4-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]oxy]acetate?
The InChIKey is PPXDHQJDEIPENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O3S/c1-26-16(25)9-27-15-7-11(5-6-22-15)14-10-28-17(24-14)23-13-4-2-3-12(8-13)18(19,20)21/h2-8,10H,9H2,1H3,(H,23,24).
What are the key properties of methyl 2-[[4-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]oxy]acetate?
methyl 2-[[4-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]oxy]acetate has a molecular weight of 409.39 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]oxy]acetate is sourced from PubChem (CID 156506742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).