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

C16H12F3N3O3S — CID 55529702

IUPAC[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-methyl-1,3-thiazol-4-yl)acetate
SMILESCc1nc(CC(=O)OCc2nc(-c3ccc(C(F)(F)F)cc3)no2)cs1
InChIInChI=1S/C16H12F3N3O3S/c1-9-20-12(8-26-9)6-14(23)24-7-13-21-15(22-25-13)10-2-4-11(5-3-10)16(17,18)19/h2-5,8H,6-7H2,1H3
InChIKeyXCPZNQYEWISAEL-UHFFFAOYSA-N
MW383.35 g/mol
LogP3.81
Rot. Bonds5

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

[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-methyl-1,3-thiazol-4-yl)acetate (PubChem CID 55529702) has the molecular formula C16H12F3N3O3S and a molecular weight of 383.35 g/mol. Its IUPAC name is [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-methyl-1,3-thiazol-4-yl)acetate.

Molecular Properties

Compound Name[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-methyl-1,3-thiazol-4-yl)acetate
PubChem CID55529702
Molecular FormulaC16H12F3N3O3S
Molecular Weight383.35 g/mol
Exact Mass383.06
IUPAC Name[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-methyl-1,3-thiazol-4-yl)acetate
SMILESCc1nc(CC(=O)OCc2nc(-c3ccc(C(F)(F)F)cc3)no2)cs1
InChIInChI=1S/C16H12F3N3O3S/c1-9-20-12(8-26-9)6-14(23)24-7-13-21-15(22-25-13)10-2-4-11(5-3-10)16(17,18)19/h2-5,8H,6-7H2,1H3
InChIKeyXCPZNQYEWISAEL-UHFFFAOYSA-N
XLogP3.81
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.35
LogP ≤ 53.81
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-phenyl-1,3-thiazol-4-yl)acetate
CID 55529352
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-methylphenyl)acetate
CID 46517032
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-[(4-methylphenyl)sulfonylamino]acetate
CID 46516721
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-carbamoylbenzoate
CID 32864538
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butanoate
CID 55999350
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-hydroxy-2,2-diphenylacetate
CID 32738664
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2,6-difluorobenzoate
CID 32763458
[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-(2-methyl-N-methylsulfonylanilino)acetate
CID 55529908
[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(trifluoromethyl)benzoate
CID 46519572
(4-methylphenyl)methyl 2-(2-methyl-1,3-thiazol-4-yl)acetate
CID 55328053
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate
CID 16611691

Frequently Asked Questions

What is the IUPAC name of [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-methyl-1,3-thiazol-4-yl)acetate?
The IUPAC name of [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-methyl-1,3-thiazol-4-yl)acetate (CID 55529702) is [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-methyl-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-methyl-1,3-thiazol-4-yl)acetate?
The canonical SMILES for [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-methyl-1,3-thiazol-4-yl)acetate is Cc1nc(CC(=O)OCc2nc(-c3ccc(C(F)(F)F)cc3)no2)cs1.
What is the InChIKey of [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-methyl-1,3-thiazol-4-yl)acetate?
The InChIKey is XCPZNQYEWISAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O3S/c1-9-20-12(8-26-9)6-14(23)24-7-13-21-15(22-25-13)10-2-4-11(5-3-10)16(17,18)19/h2-5,8H,6-7H2,1H3.
What are the key properties of [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-methyl-1,3-thiazol-4-yl)acetate?
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-methyl-1,3-thiazol-4-yl)acetate has a molecular weight of 383.35 g/mol, XLogP of 3.81, 5 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-methyl-1,3-thiazol-4-yl)acetate is sourced from PubChem (CID 55529702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).