methyl 4-chloro-2-[2-(trifluoromethyl)phenoxy]-1,3-thiazole-5-carboxylate

C12H7ClF3NO3S — CID 61037086

IUPACmethyl 4-chloro-2-[2-(trifluoromethyl)phenoxy]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(Oc2ccccc2C(F)(F)F)nc1Cl
InChIInChI=1S/C12H7ClF3NO3S/c1-19-10(18)8-9(13)17-11(21-8)20-7-5-3-2-4-6(7)12(14,15)16/h2-5H,1H3
InChIKeyUPRGDGWJZBGSTI-UHFFFAOYSA-N
MW337.71 g/mol
LogP4.39
Rot. Bonds3

About methyl 4-chloro-2-[2-(trifluoromethyl)phenoxy]-1,3-thiazole-5-carboxylate

methyl 4-chloro-2-[2-(trifluoromethyl)phenoxy]-1,3-thiazole-5-carboxylate (PubChem CID 61037086) has the molecular formula C12H7ClF3NO3S and a molecular weight of 337.71 g/mol. Its IUPAC name is methyl 4-chloro-2-[2-(trifluoromethyl)phenoxy]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[2-(trifluoromethyl)phenoxy]-1,3-thiazole-5-carboxylate
PubChem CID61037086
Molecular FormulaC12H7ClF3NO3S
Molecular Weight337.71 g/mol
Exact Mass336.98
IUPAC Namemethyl 4-chloro-2-[2-(trifluoromethyl)phenoxy]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(Oc2ccccc2C(F)(F)F)nc1Cl
InChIInChI=1S/C12H7ClF3NO3S/c1-19-10(18)8-9(13)17-11(21-8)20-7-5-3-2-4-6(7)12(14,15)16/h2-5H,1H3
InChIKeyUPRGDGWJZBGSTI-UHFFFAOYSA-N
XLogP4.39
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.71
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-Chloro-2-phenoxy-1,3-thiazole-5-carbaldehyde
CID 28818917
(3-Fluoro-2-methylphenyl) 2-chloro-4-methyl-1,3-thiazole-5-carboxylate
CID 850574
Ethyl 2-methyl-4-[2-(trifluoromethyl)phenoxy]-1,3-thiazole-5-carboxylate
CID 56998236
Ethyl 2-ethyl-4-[2-(trifluoromethyl)phenoxy]-1,3-thiazole-5-carboxylate
CID 57140026
Ethyl 2-propyl-4-[2-(trifluoromethyl)phenoxy]-1,3-thiazole-5-carboxylate
CID 57180374
Ethyl 2-propan-2-yl-4-[2-(trifluoromethyl)phenoxy]-1,3-thiazole-5-carboxylate
CID 57298877
4-Chloro-2-(2,4-difluorophenoxy)-5-thiazolecarbaldehyde
CID 73012728
4-Chloro-2-(4-fluorophenoxy)-5-thiazolecarbaldehyde
CID 73012732
4-Chloro-2-[2-(trifluoromethyl)phenoxy]-5-thiazolecarbaldehyde
CID 73012743
4-Chloro-2-[3-(trifluoromethyl)phenoxy]-5-thiazolecarbaldehyde
CID 73012745
4-Chloro-2-[4-(trifluoromethyl)phenoxy]-5-thiazolecarbaldehyde
CID 73012747
4-Chloro-2-(3-fluorophenoxy)-1,3-thiazole-5-carbaldehyde
CID 79016861

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[2-(trifluoromethyl)phenoxy]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-[2-(trifluoromethyl)phenoxy]-1,3-thiazole-5-carboxylate (CID 61037086) is methyl 4-chloro-2-[2-(trifluoromethyl)phenoxy]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-[2-(trifluoromethyl)phenoxy]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-[2-(trifluoromethyl)phenoxy]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(Oc2ccccc2C(F)(F)F)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-[2-(trifluoromethyl)phenoxy]-1,3-thiazole-5-carboxylate?
The InChIKey is UPRGDGWJZBGSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF3NO3S/c1-19-10(18)8-9(13)17-11(21-8)20-7-5-3-2-4-6(7)12(14,15)16/h2-5H,1H3.
What are the key properties of methyl 4-chloro-2-[2-(trifluoromethyl)phenoxy]-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-[2-(trifluoromethyl)phenoxy]-1,3-thiazole-5-carboxylate has a molecular weight of 337.71 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-[2-(trifluoromethyl)phenoxy]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 61037086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).