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

C9H8F3NO3S — CID 107376620

IUPACethyl 5-acetyl-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(C(F)(F)F)sc1C(C)=O
InChIInChI=1S/C9H8F3NO3S/c1-3-16-7(15)5-6(4(2)14)17-8(13-5)9(10,11)12/h3H2,1-2H3
InChIKeyHYXWIUCSEYSOBW-UHFFFAOYSA-N
MW267.23 g/mol
LogP2.54
Rot. Bonds3

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

ethyl 5-acetyl-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate (PubChem CID 107376620) has the molecular formula C9H8F3NO3S and a molecular weight of 267.23 g/mol. Its IUPAC name is ethyl 5-acetyl-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
PubChem CID107376620
Molecular FormulaC9H8F3NO3S
Molecular Weight267.23 g/mol
Exact Mass267.02
IUPAC Nameethyl 5-acetyl-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(C(F)(F)F)sc1C(C)=O
InChIInChI=1S/C9H8F3NO3S/c1-3-16-7(15)5-6(4(2)14)17-8(13-5)9(10,11)12/h3H2,1-2H3
InChIKeyHYXWIUCSEYSOBW-UHFFFAOYSA-N
XLogP2.54
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.23
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 5-acetyl-4-methylthiazole-2-carboxylate
CID 13485353
Ethyl 5-[3-(dimethylamino)prop-2-enoyl]-2-methyl-1,3-thiazole-4-carboxylate
CID 2745357
Ethyl 5-acetyl-2-methyl-1,3-thiazole-4-carboxylate
CID 50998908
5-Acetyl-2-methyl-1,3-thiazole-4-carboxylic acid
CID 58356418
Ethyl 4-(1-fluoroethyl)-2-methyl-1,3-thiazole-5-carboxylate
CID 85797290
Diethyl 2-(trifluoromethyl)-1,3-thiazole-4,5-dicarboxylate
CID 125504471
Ethyl 2-bromo-5-(1,1-difluoroethyl)-1,3-thiazole-4-carboxylate
CID 156249472
Ethyl 2-(2,2-difluorocyclopropyl)-4-(2-methylpropanoyl)-1,3-thiazole-5-carboxylate
CID 163219382
Ethyl 2-chloro-5-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxylate
CID 177178134
4-Ethyl-2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazole-5-carboxylic acid
CID 103473425
5-Acetyl-2-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxylic acid
CID 106696252
5-Acetyl-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid
CID 106696324

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-acetyl-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate (CID 107376620) is ethyl 5-acetyl-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-acetyl-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(C(F)(F)F)sc1C(C)=O.
What is the InChIKey of ethyl 5-acetyl-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate?
The InChIKey is HYXWIUCSEYSOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO3S/c1-3-16-7(15)5-6(4(2)14)17-8(13-5)9(10,11)12/h3H2,1-2H3.
What are the key properties of ethyl 5-acetyl-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate?
ethyl 5-acetyl-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate has a molecular weight of 267.23 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 107376620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).