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

C20H17F3N2O3S — CID 2742532

IUPACpropan-2-yl 2-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3-thiazol-4-yl]acetate
SMILESCC(C)OC(=O)Cc1csc(-c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)n1
InChIInChI=1S/C20H17F3N2O3S/c1-12(2)27-18(26)9-15-11-29-19(25-15)13-3-6-16(7-4-13)28-17-8-5-14(10-24-17)20(21,22)23/h3-8,10-12H,9H2,1-2H3
InChIKeyVSBGGLZUEVSFQM-UHFFFAOYSA-N
MW422.43 g/mol
LogP5.51
Rot. Bonds6

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

propan-2-yl 2-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3-thiazol-4-yl]acetate (PubChem CID 2742532) has the molecular formula C20H17F3N2O3S and a molecular weight of 422.43 g/mol. Its IUPAC name is propan-2-yl 2-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3-thiazol-4-yl]acetate
PubChem CID2742532
Molecular FormulaC20H17F3N2O3S
Molecular Weight422.43 g/mol
Exact Mass422.09
IUPAC Namepropan-2-yl 2-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3-thiazol-4-yl]acetate
SMILESCC(C)OC(=O)Cc1csc(-c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)n1
InChIInChI=1S/C20H17F3N2O3S/c1-12(2)27-18(26)9-15-11-29-19(25-15)13-3-6-16(7-4-13)28-17-8-5-14(10-24-17)20(21,22)23/h3-8,10-12H,9H2,1-2H3
InChIKeyVSBGGLZUEVSFQM-UHFFFAOYSA-N
XLogP5.51
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.43
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of propan-2-yl 2-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3-thiazol-4-yl]acetate (CID 2742532) is propan-2-yl 2-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for propan-2-yl 2-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for propan-2-yl 2-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3-thiazol-4-yl]acetate is CC(C)OC(=O)Cc1csc(-c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)n1.
What is the InChIKey of propan-2-yl 2-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3-thiazol-4-yl]acetate?
The InChIKey is VSBGGLZUEVSFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O3S/c1-12(2)27-18(26)9-15-11-29-19(25-15)13-3-6-16(7-4-13)28-17-8-5-14(10-24-17)20(21,22)23/h3-8,10-12H,9H2,1-2H3.
What are the key properties of propan-2-yl 2-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3-thiazol-4-yl]acetate?
propan-2-yl 2-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 422.43 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 2742532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).