[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-phenyl-1,3-thiazol-4-yl)acetate

C21H14F3N3O3S — CID 55529352

IUPAC[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-phenyl-1,3-thiazol-4-yl)acetate
SMILESO=C(Cc1csc(-c2ccccc2)n1)OCc1nc(-c2ccc(C(F)(F)F)cc2)no1
InChIInChI=1S/C21H14F3N3O3S/c22-21(23,24)15-8-6-13(7-9-15)19-26-17(30-27-19)11-29-18(28)10-16-12-31-20(25-16)14-4-2-1-3-5-14/h1-9,12H,10-11H2
InChIKeyMWIPOIWYRFUZLC-UHFFFAOYSA-N
MW445.42 g/mol
LogP5.16
Rot. Bonds6

About [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-phenyl-1,3-thiazol-4-yl)acetate

[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-phenyl-1,3-thiazol-4-yl)acetate (PubChem CID 55529352) has the molecular formula C21H14F3N3O3S and a molecular weight of 445.42 g/mol. Its IUPAC name is [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-phenyl-1,3-thiazol-4-yl)acetate.

Molecular Properties

Compound Name[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-phenyl-1,3-thiazol-4-yl)acetate
PubChem CID55529352
Molecular FormulaC21H14F3N3O3S
Molecular Weight445.42 g/mol
Exact Mass445.07
IUPAC Name[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-phenyl-1,3-thiazol-4-yl)acetate
SMILESO=C(Cc1csc(-c2ccccc2)n1)OCc1nc(-c2ccc(C(F)(F)F)cc2)no1
InChIInChI=1S/C21H14F3N3O3S/c22-21(23,24)15-8-6-13(7-9-15)19-26-17(30-27-19)11-29-18(28)10-16-12-31-20(25-16)14-4-2-1-3-5-14/h1-9,12H,10-11H2
InChIKeyMWIPOIWYRFUZLC-UHFFFAOYSA-N
XLogP5.16
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.42
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-methyl-1,3-thiazol-4-yl)acetate
CID 55529702
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(2-phenyl-1,3-thiazol-4-yl)acetate
CID 55476823
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-methylphenyl)acetate
CID 46517032
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate
CID 8920510
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-hydroxy-2,2-diphenylacetate
CID 32738664
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate
CID 16611691
[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate
CID 8920515
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2,6-difluorobenzoate
CID 32763458
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-carbamoylbenzoate
CID 32864538
ethyl 2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetate
CID 12953395
N-methyl-2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetamide
CID 18152275
2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-N-(2,2,2-trifluoro-1-phenylethyl)acetamide
CID 55794716

Frequently Asked Questions

What is the IUPAC name of [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-phenyl-1,3-thiazol-4-yl)acetate?
The IUPAC name of [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-phenyl-1,3-thiazol-4-yl)acetate (CID 55529352) is [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-phenyl-1,3-thiazol-4-yl)acetate.
What is the SMILES notation for [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-phenyl-1,3-thiazol-4-yl)acetate?
The canonical SMILES for [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-phenyl-1,3-thiazol-4-yl)acetate is O=C(Cc1csc(-c2ccccc2)n1)OCc1nc(-c2ccc(C(F)(F)F)cc2)no1.
What is the InChIKey of [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-phenyl-1,3-thiazol-4-yl)acetate?
The InChIKey is MWIPOIWYRFUZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N3O3S/c22-21(23,24)15-8-6-13(7-9-15)19-26-17(30-27-19)11-29-18(28)10-16-12-31-20(25-16)14-4-2-1-3-5-14/h1-9,12H,10-11H2.
What are the key properties of [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-phenyl-1,3-thiazol-4-yl)acetate?
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-phenyl-1,3-thiazol-4-yl)acetate has a molecular weight of 445.42 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-phenyl-1,3-thiazol-4-yl)acetate is sourced from PubChem (CID 55529352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).