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

C12H8F3NO2S — CID 115422178

IUPACmethyl 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C12H8F3NO2S/c1-18-11(17)9-6-19-10(16-9)7-2-4-8(5-3-7)12(13,14)15/h2-6H,1H3
InChIKeyZYIJNQMHIXYZSU-UHFFFAOYSA-N
MW287.26 g/mol
LogP3.62
Rot. Bonds2

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

methyl 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate (PubChem CID 115422178) has the molecular formula C12H8F3NO2S and a molecular weight of 287.26 g/mol. Its IUPAC name is methyl 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
PubChem CID115422178
Molecular FormulaC12H8F3NO2S
Molecular Weight287.26 g/mol
Exact Mass287.02
IUPAC Namemethyl 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C12H8F3NO2S/c1-18-11(17)9-6-19-10(16-9)7-2-4-8(5-3-7)12(13,14)15/h2-6H,1H3
InChIKeyZYIJNQMHIXYZSU-UHFFFAOYSA-N
XLogP3.62
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.26
LogP ≤ 53.62
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-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 2763627
US10626095, Example 989
CID 122476431

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate (CID 115422178) is methyl 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate is COC(=O)c1csc(-c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of methyl 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate?
The InChIKey is ZYIJNQMHIXYZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NO2S/c1-18-11(17)9-6-19-10(16-9)7-2-4-8(5-3-7)12(13,14)15/h2-6H,1H3.
What are the key properties of methyl 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate?
methyl 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate has a molecular weight of 287.26 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 115422178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).