2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]propanenitrile

C14H10F3N3O2S — CID 75374997

IUPAC2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]propanenitrile
SMILESCc1csc(C(C#N)C(=O)c2ccnc(OCC(F)(F)F)c2)n1
InChIInChI=1S/C14H10F3N3O2S/c1-8-6-23-13(20-8)10(5-18)12(21)9-2-3-19-11(4-9)22-7-14(15,16)17/h2-4,6,10H,7H2,1H3
InChIKeyWABTXGMTOIUGJU-UHFFFAOYSA-N
MW341.31 g/mol
LogP3.28
Rot. Bonds5

About 2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]propanenitrile

2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]propanenitrile (PubChem CID 75374997) has the molecular formula C14H10F3N3O2S and a molecular weight of 341.31 g/mol. Its IUPAC name is 2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]propanenitrile.

Molecular Properties

Compound Name2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]propanenitrile
PubChem CID75374997
Molecular FormulaC14H10F3N3O2S
Molecular Weight341.31 g/mol
Exact Mass341.04
IUPAC Name2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]propanenitrile
SMILESCc1csc(C(C#N)C(=O)c2ccnc(OCC(F)(F)F)c2)n1
InChIInChI=1S/C14H10F3N3O2S/c1-8-6-23-13(20-8)10(5-18)12(21)9-2-3-19-11(4-9)22-7-14(15,16)17/h2-4,6,10H,7H2,1H3
InChIKeyWABTXGMTOIUGJU-UHFFFAOYSA-N
XLogP3.28
TPSA75.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.31
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]propanenitrile?
The IUPAC name of 2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]propanenitrile (CID 75374997) is 2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]propanenitrile.
What is the SMILES notation for 2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]propanenitrile?
The canonical SMILES for 2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]propanenitrile is Cc1csc(C(C#N)C(=O)c2ccnc(OCC(F)(F)F)c2)n1.
What is the InChIKey of 2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]propanenitrile?
The InChIKey is WABTXGMTOIUGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N3O2S/c1-8-6-23-13(20-8)10(5-18)12(21)9-2-3-19-11(4-9)22-7-14(15,16)17/h2-4,6,10H,7H2,1H3.
What are the key properties of 2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]propanenitrile?
2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]propanenitrile has a molecular weight of 341.31 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]propanenitrile is sourced from PubChem (CID 75374997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).