2-methyl-1-[2-pyrimidin-2-yl-4-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one

C12H10F3N3OS — CID 170389081

IUPAC2-methyl-1-[2-pyrimidin-2-yl-4-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one
SMILESCC(C)C(=O)c1sc(-c2ncccn2)nc1C(F)(F)F
InChIInChI=1S/C12H10F3N3OS/c1-6(2)7(19)8-9(12(13,14)15)18-11(20-8)10-16-4-3-5-17-10/h3-6H,1-2H3
InChIKeyXRCWAEVYUQZHPT-UHFFFAOYSA-N
MW301.29 g/mol
LogP3.46
Rot. Bonds3

About 2-methyl-1-[2-pyrimidin-2-yl-4-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one

2-methyl-1-[2-pyrimidin-2-yl-4-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one (PubChem CID 170389081) has the molecular formula C12H10F3N3OS and a molecular weight of 301.29 g/mol. Its IUPAC name is 2-methyl-1-[2-pyrimidin-2-yl-4-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[2-pyrimidin-2-yl-4-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one
PubChem CID170389081
Molecular FormulaC12H10F3N3OS
Molecular Weight301.29 g/mol
Exact Mass301.05
IUPAC Name2-methyl-1-[2-pyrimidin-2-yl-4-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one
SMILESCC(C)C(=O)c1sc(-c2ncccn2)nc1C(F)(F)F
InChIInChI=1S/C12H10F3N3OS/c1-6(2)7(19)8-9(12(13,14)15)18-11(20-8)10-16-4-3-5-17-10/h3-6H,1-2H3
InChIKeyXRCWAEVYUQZHPT-UHFFFAOYSA-N
XLogP3.46
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-pyrimidin-2-yl-4-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[2-pyrimidin-2-yl-4-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one (CID 170389081) is 2-methyl-1-[2-pyrimidin-2-yl-4-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[2-pyrimidin-2-yl-4-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[2-pyrimidin-2-yl-4-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one is CC(C)C(=O)c1sc(-c2ncccn2)nc1C(F)(F)F.
What is the InChIKey of 2-methyl-1-[2-pyrimidin-2-yl-4-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one?
The InChIKey is XRCWAEVYUQZHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3OS/c1-6(2)7(19)8-9(12(13,14)15)18-11(20-8)10-16-4-3-5-17-10/h3-6H,1-2H3.
What are the key properties of 2-methyl-1-[2-pyrimidin-2-yl-4-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one?
2-methyl-1-[2-pyrimidin-2-yl-4-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one has a molecular weight of 301.29 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-pyrimidin-2-yl-4-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one is sourced from PubChem (CID 170389081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).