ethyl 2-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate

C13H9F4NO2S — CID 115422462

IUPACethyl 2-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-c2cc(C(F)(F)F)ccc2F)n1
InChIInChI=1S/C13H9F4NO2S/c1-2-20-12(19)10-6-21-11(18-10)8-5-7(13(15,16)17)3-4-9(8)14/h3-6H,2H2,1H3
InChIKeyNTYHPRUIRSXYRU-UHFFFAOYSA-N
MW319.28 g/mol
LogP4.14
Rot. Bonds3

About ethyl 2-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate

ethyl 2-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate (PubChem CID 115422462) has the molecular formula C13H9F4NO2S and a molecular weight of 319.28 g/mol. Its IUPAC name is ethyl 2-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
PubChem CID115422462
Molecular FormulaC13H9F4NO2S
Molecular Weight319.28 g/mol
Exact Mass319.03
IUPAC Nameethyl 2-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-c2cc(C(F)(F)F)ccc2F)n1
InChIInChI=1S/C13H9F4NO2S/c1-2-20-12(19)10-6-21-11(18-10)8-5-7(13(15,16)17)3-4-9(8)14/h3-6H,2H2,1H3
InChIKeyNTYHPRUIRSXYRU-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

ethyl 2-(2-fluoro-4-hydroxyphenyl)-1,3-thiazole-4-carboxylate
CID 136938657
ethyl 2-(4-bromo-2-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 114905320
2-(2,4-difluorophenyl)-1,3-thiazole-4-carboxylic acid;ethyl 2-(2,4-difluorophenyl)-1,3-thiazole-4-carboxylate
CID 160576050
ethyl 2-(4-chloro-2-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 106819010
ethyl 2-(2-bromo-6-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 114884535
ethyl 2-[[5-(trifluoromethyl)-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]methyl]-1,3-thiazole-4-carboxylate
CID 59786334
ethyl 1-[[4-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate
CID 66939281
ethyl 2-[[2-[(2,3-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate
CID 59786399
ethyl 2-[2-(hydroxymethyl)phenyl]-1,3-thiazole-4-carboxylate
CID 58924938
ethyl 2-(4,6-dichloro-2-pyridinyl)-1,3-thiazole-4-carboxylate
CID 169498589
2-[2-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazole-4-carboxylic acid
CID 115422693
4-ethyl-2-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid
CID 104838471

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate (CID 115422462) is ethyl 2-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(-c2cc(C(F)(F)F)ccc2F)n1.
What is the InChIKey of ethyl 2-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate?
The InChIKey is NTYHPRUIRSXYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F4NO2S/c1-2-20-12(19)10-6-21-11(18-10)8-5-7(13(15,16)17)3-4-9(8)14/h3-6H,2H2,1H3.
What are the key properties of ethyl 2-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[2-fluoro-5-(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-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 115422462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).