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

C11H12F3NO3S — CID 107376460

IUPACethyl 5-acetyl-2-(3,3,3-trifluoropropyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(CCC(F)(F)F)sc1C(C)=O
InChIInChI=1S/C11H12F3NO3S/c1-3-18-10(17)8-9(6(2)16)19-7(15-8)4-5-11(12,13)14/h3-5H2,1-2H3
InChIKeyWKVUEVWLJVNGTE-UHFFFAOYSA-N
MW295.28 g/mol
LogP3.02
Rot. Bonds5

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

ethyl 5-acetyl-2-(3,3,3-trifluoropropyl)-1,3-thiazole-4-carboxylate (PubChem CID 107376460) has the molecular formula C11H12F3NO3S and a molecular weight of 295.28 g/mol. Its IUPAC name is ethyl 5-acetyl-2-(3,3,3-trifluoropropyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-2-(3,3,3-trifluoropropyl)-1,3-thiazole-4-carboxylate
PubChem CID107376460
Molecular FormulaC11H12F3NO3S
Molecular Weight295.28 g/mol
Exact Mass295.05
IUPAC Nameethyl 5-acetyl-2-(3,3,3-trifluoropropyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(CCC(F)(F)F)sc1C(C)=O
InChIInChI=1S/C11H12F3NO3S/c1-3-18-10(17)8-9(6(2)16)19-7(15-8)4-5-11(12,13)14/h3-5H2,1-2H3
InChIKeyWKVUEVWLJVNGTE-UHFFFAOYSA-N
XLogP3.02
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.28
LogP ≤ 53.02
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-propyl-5-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 129066940
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
1-[4-Methyl-2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazol-5-yl]ethanone
CID 103476002

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2-(3,3,3-trifluoropropyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-acetyl-2-(3,3,3-trifluoropropyl)-1,3-thiazole-4-carboxylate (CID 107376460) is ethyl 5-acetyl-2-(3,3,3-trifluoropropyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-2-(3,3,3-trifluoropropyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-acetyl-2-(3,3,3-trifluoropropyl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(CCC(F)(F)F)sc1C(C)=O.
What is the InChIKey of ethyl 5-acetyl-2-(3,3,3-trifluoropropyl)-1,3-thiazole-4-carboxylate?
The InChIKey is WKVUEVWLJVNGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO3S/c1-3-18-10(17)8-9(6(2)16)19-7(15-8)4-5-11(12,13)14/h3-5H2,1-2H3.
What are the key properties of ethyl 5-acetyl-2-(3,3,3-trifluoropropyl)-1,3-thiazole-4-carboxylate?
ethyl 5-acetyl-2-(3,3,3-trifluoropropyl)-1,3-thiazole-4-carboxylate has a molecular weight of 295.28 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-2-(3,3,3-trifluoropropyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 107376460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).