ethyl 2-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3-thiazol-4-yl]acetate

C19H15F3N2O3S — CID 2742531

IUPACethyl 2-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(-c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)n1
InChIInChI=1S/C19H15F3N2O3S/c1-2-26-17(25)9-14-11-28-18(24-14)12-3-6-15(7-4-12)27-16-8-5-13(10-23-16)19(20,21)22/h3-8,10-11H,2,9H2,1H3
InChIKeyGDZDCSCYKWAPIM-UHFFFAOYSA-N
MW408.40 g/mol
LogP5.12
Rot. Bonds6

About ethyl 2-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3-thiazol-4-yl]acetate (PubChem CID 2742531) has the molecular formula C19H15F3N2O3S and a molecular weight of 408.40 g/mol. Its IUPAC name is ethyl 2-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3-thiazol-4-yl]acetate
PubChem CID2742531
Molecular FormulaC19H15F3N2O3S
Molecular Weight408.40 g/mol
Exact Mass408.08
IUPAC Nameethyl 2-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(-c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)n1
InChIInChI=1S/C19H15F3N2O3S/c1-2-26-17(25)9-14-11-28-18(24-14)12-3-6-15(7-4-12)27-16-8-5-13(10-23-16)19(20,21)22/h3-8,10-11H,2,9H2,1H3
InChIKeyGDZDCSCYKWAPIM-UHFFFAOYSA-N
XLogP5.12
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.40
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3-thiazol-4-yl]acetate (CID 2742531) is ethyl 2-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(-c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)n1.
What is the InChIKey of ethyl 2-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3-thiazol-4-yl]acetate?
The InChIKey is GDZDCSCYKWAPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N2O3S/c1-2-26-17(25)9-14-11-28-18(24-14)12-3-6-15(7-4-12)27-16-8-5-13(10-23-16)19(20,21)22/h3-8,10-11H,2,9H2,1H3.
What are the key properties of ethyl 2-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 408.40 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 2742531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).