ethyl 2-(3-methylbutanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

C12H15F3N2O3S — CID 84561176

IUPACethyl 2-(3-methylbutanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CC(C)C)nc1C(F)(F)F
InChIInChI=1S/C12H15F3N2O3S/c1-4-20-10(19)8-9(12(13,14)15)17-11(21-8)16-7(18)5-6(2)3/h6H,4-5H2,1-3H3,(H,16,17,18)
InChIKeyKXUICYFWLNLONN-UHFFFAOYSA-N
MW324.32 g/mol
LogP3.32
Rot. Bonds5

About ethyl 2-(3-methylbutanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

ethyl 2-(3-methylbutanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate (PubChem CID 84561176) has the molecular formula C12H15F3N2O3S and a molecular weight of 324.32 g/mol. Its IUPAC name is ethyl 2-(3-methylbutanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-methylbutanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
PubChem CID84561176
Molecular FormulaC12H15F3N2O3S
Molecular Weight324.32 g/mol
Exact Mass324.08
IUPAC Nameethyl 2-(3-methylbutanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CC(C)C)nc1C(F)(F)F
InChIInChI=1S/C12H15F3N2O3S/c1-4-20-10(19)8-9(12(13,14)15)17-11(21-8)16-7(18)5-6(2)3/h6H,4-5H2,1-3H3,(H,16,17,18)
InChIKeyKXUICYFWLNLONN-UHFFFAOYSA-N
XLogP3.32
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.32
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(pentanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 84560761
ethyl 2-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 84560961
ethyl 2-[[2-(4-chlorophenyl)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 84558528
ethyl 2-[3-(4-methylphenyl)propanoylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 84559958
ethyl 2-(cyclohexanecarbonylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 84561185
ethyl 2-[[4-(methylsulfonylmethyl)benzoyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 84562338
ethyl 2-[[5-(carbamoylamino)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 163885598
ethyl 2-(thiophen-2-ylsulfonylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 84564229
4-methyl-2-(3-methylbutanoylamino)-1,3-thiazole-5-carboxylic acid
CID 28803672
benzyl 4-methyl-2-(3-methylbutanoylamino)-1,3-thiazole-5-carboxylate
CID 110442130
ethyl 2-(3-methylbutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 29246675
ethyl 2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 84564034

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-methylbutanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-(3-methylbutanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate (CID 84561176) is ethyl 2-(3-methylbutanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(3-methylbutanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-(3-methylbutanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)CC(C)C)nc1C(F)(F)F.
What is the InChIKey of ethyl 2-(3-methylbutanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The InChIKey is KXUICYFWLNLONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O3S/c1-4-20-10(19)8-9(12(13,14)15)17-11(21-8)16-7(18)5-6(2)3/h6H,4-5H2,1-3H3,(H,16,17,18).
What are the key properties of ethyl 2-(3-methylbutanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
ethyl 2-(3-methylbutanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate has a molecular weight of 324.32 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-methylbutanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 84561176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).