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

C13H10F3NO2S — CID 2737237

IUPACethyl 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C13H10F3NO2S/c1-2-19-12(18)10-7-20-11(17-10)8-3-5-9(6-4-8)13(14,15)16/h3-7H,2H2,1H3
InChIKeySCZAGGBIOXLKPW-UHFFFAOYSA-N
MW301.29 g/mol
LogP4.01
Rot. Bonds3

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

ethyl 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate (PubChem CID 2737237) has the molecular formula C13H10F3NO2S and a molecular weight of 301.29 g/mol. Its IUPAC name is ethyl 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
PubChem CID2737237
Molecular FormulaC13H10F3NO2S
Molecular Weight301.29 g/mol
Exact Mass301.04
IUPAC Nameethyl 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C13H10F3NO2S/c1-2-19-12(18)10-7-20-11(17-10)8-3-5-9(6-4-8)13(14,15)16/h3-7H,2H2,1H3
InChIKeySCZAGGBIOXLKPW-UHFFFAOYSA-N
XLogP4.01
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 54.01
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
Anithiactin A
CID 71081197
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
1-(2-[4-(Trifluoromethyl)phenyl]-1,3-thiazol-4-yl)ethan-1-one
CID 2744883
Ethyl 2-(2,3-dichlorophenyl)-1,3-thiazole-4-carboxylate
CID 2743900
Ethyl 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 2763627

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate (CID 2737237) is ethyl 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(-c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of ethyl 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate?
The InChIKey is SCZAGGBIOXLKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO2S/c1-2-19-12(18)10-7-20-11(17-10)8-3-5-9(6-4-8)13(14,15)16/h3-7H,2H2,1H3.
What are the key properties of ethyl 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate has a molecular weight of 301.29 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 2737237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).