2-(4-tert-butyl-1,3-thiazol-2-yl)-3-oxo-3-[2-(trifluoromethyl)phenyl]propanenitrile

C17H15F3N2OS — CID 57240652

IUPAC2-(4-tert-butyl-1,3-thiazol-2-yl)-3-oxo-3-[2-(trifluoromethyl)phenyl]propanenitrile
SMILESCC(C)(C)c1csc(C(C#N)C(=O)c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C17H15F3N2OS/c1-16(2,3)13-9-24-15(22-13)11(8-21)14(23)10-6-4-5-7-12(10)17(18,19)20/h4-7,9,11H,1-3H3
InChIKeyNCCJVVMIMUCYDJ-UHFFFAOYSA-N
MW352.38 g/mol
LogP4.95
Rot. Bonds3

About 2-(4-tert-butyl-1,3-thiazol-2-yl)-3-oxo-3-[2-(trifluoromethyl)phenyl]propanenitrile

2-(4-tert-butyl-1,3-thiazol-2-yl)-3-oxo-3-[2-(trifluoromethyl)phenyl]propanenitrile (PubChem CID 57240652) has the molecular formula C17H15F3N2OS and a molecular weight of 352.38 g/mol. Its IUPAC name is 2-(4-tert-butyl-1,3-thiazol-2-yl)-3-oxo-3-[2-(trifluoromethyl)phenyl]propanenitrile.

Molecular Properties

Compound Name2-(4-tert-butyl-1,3-thiazol-2-yl)-3-oxo-3-[2-(trifluoromethyl)phenyl]propanenitrile
PubChem CID57240652
Molecular FormulaC17H15F3N2OS
Molecular Weight352.38 g/mol
Exact Mass352.09
IUPAC Name2-(4-tert-butyl-1,3-thiazol-2-yl)-3-oxo-3-[2-(trifluoromethyl)phenyl]propanenitrile
SMILESCC(C)(C)c1csc(C(C#N)C(=O)c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C17H15F3N2OS/c1-16(2,3)13-9-24-15(22-13)11(8-21)14(23)10-6-4-5-7-12(10)17(18,19)20/h4-7,9,11H,1-3H3
InChIKeyNCCJVVMIMUCYDJ-UHFFFAOYSA-N
XLogP4.95
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-1,3-thiazol-2-yl)-3-oxo-3-[2-(trifluoromethyl)phenyl]propanenitrile?
The IUPAC name of 2-(4-tert-butyl-1,3-thiazol-2-yl)-3-oxo-3-[2-(trifluoromethyl)phenyl]propanenitrile (CID 57240652) is 2-(4-tert-butyl-1,3-thiazol-2-yl)-3-oxo-3-[2-(trifluoromethyl)phenyl]propanenitrile.
What is the SMILES notation for 2-(4-tert-butyl-1,3-thiazol-2-yl)-3-oxo-3-[2-(trifluoromethyl)phenyl]propanenitrile?
The canonical SMILES for 2-(4-tert-butyl-1,3-thiazol-2-yl)-3-oxo-3-[2-(trifluoromethyl)phenyl]propanenitrile is CC(C)(C)c1csc(C(C#N)C(=O)c2ccccc2C(F)(F)F)n1.
What is the InChIKey of 2-(4-tert-butyl-1,3-thiazol-2-yl)-3-oxo-3-[2-(trifluoromethyl)phenyl]propanenitrile?
The InChIKey is NCCJVVMIMUCYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2OS/c1-16(2,3)13-9-24-15(22-13)11(8-21)14(23)10-6-4-5-7-12(10)17(18,19)20/h4-7,9,11H,1-3H3.
What are the key properties of 2-(4-tert-butyl-1,3-thiazol-2-yl)-3-oxo-3-[2-(trifluoromethyl)phenyl]propanenitrile?
2-(4-tert-butyl-1,3-thiazol-2-yl)-3-oxo-3-[2-(trifluoromethyl)phenyl]propanenitrile has a molecular weight of 352.38 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-1,3-thiazol-2-yl)-3-oxo-3-[2-(trifluoromethyl)phenyl]propanenitrile is sourced from PubChem (CID 57240652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).