ethyl 2-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate

C13H9F4NO2S — CID 122476431

IUPACethyl 2-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-c2ccc(F)c(C(F)(F)F)c2)n1
InChIInChI=1S/C13H9F4NO2S/c1-2-20-12(19)10-6-21-11(18-10)7-3-4-9(14)8(5-7)13(15,16)17/h3-6H,2H2,1H3
InChIKeySEIFKLADVGPCPP-UHFFFAOYSA-N
MW319.28 g/mol
LogP4.14
Rot. Bonds3

About ethyl 2-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate

ethyl 2-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate (PubChem CID 122476431) has the molecular formula C13H9F4NO2S and a molecular weight of 319.28 g/mol. Its IUPAC name is ethyl 2-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
PubChem CID122476431
Molecular FormulaC13H9F4NO2S
Molecular Weight319.28 g/mol
Exact Mass319.03
IUPAC Nameethyl 2-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-c2ccc(F)c(C(F)(F)F)c2)n1
InChIInChI=1S/C13H9F4NO2S/c1-2-20-12(19)10-6-21-11(18-10)7-3-4-9(14)8(5-7)13(15,16)17/h3-6H,2H2,1H3
InChIKeySEIFKLADVGPCPP-UHFFFAOYSA-N
XLogP4.14
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-Methylphenyl)-1,3-thiazole-4-carboxylic acid
CID 2794795
2-Phenyl-4-carboxythiazole
CID 138928
Ethyl 2-(4-nitrophenyl)thiazole-4-carboxylate
CID 3742475
2-(4-Fluorophenyl)-1,3-thiazole-4-carboxylic acid
CID 4962882
{4-[4-(Trifluoromethyl)phenyl]-1,3-thiazol-2-yl}methyl pivalate
CID 2726701
2-(2,6-Difluorophenyl)-1,3-thiazole-4-carboxylic acid
CID 24278454
Ethyl 2-(2,4-difluorophenyl)thiazole-4-carboxylate
CID 2737174
2-(4-(Trifluoromethyl)phenyl)-1,3-thiazole-4-carboxylic acid
CID 2794766
[4-(4-Fluorophenyl)-1,3-thiazol-2-yl]methyl pivalate
CID 2814901
Ethyl 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 2763627
2-(3-(Trifluoromethyl)phenyl)-1,3-thiazole-4-carboxylic acid
CID 2777718
Benzyl 2-phenylthiazole-4-carboxylate
CID 8278199

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate (CID 122476431) is ethyl 2-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(-c2ccc(F)c(C(F)(F)F)c2)n1.
What is the InChIKey of ethyl 2-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate?
The InChIKey is SEIFKLADVGPCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F4NO2S/c1-2-20-12(19)10-6-21-11(18-10)7-3-4-9(14)8(5-7)13(15,16)17/h3-6H,2H2,1H3.
What are the key properties of ethyl 2-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate has a molecular weight of 319.28 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 122476431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).