methyl 3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate

C12H8F3NO2S — CID 13073224

IUPACmethyl 3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate
SMILESCOC(=O)c1cc(-c2cccc(C(F)(F)F)c2)ns1
InChIInChI=1S/C12H8F3NO2S/c1-18-11(17)10-6-9(16-19-10)7-3-2-4-8(5-7)12(13,14)15/h2-6H,1H3
InChIKeyAUUDLOVAVSGAEO-UHFFFAOYSA-N
MW287.26 g/mol
LogP3.62
Rot. Bonds2

About methyl 3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate

methyl 3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate (PubChem CID 13073224) has the molecular formula C12H8F3NO2S and a molecular weight of 287.26 g/mol. Its IUPAC name is methyl 3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate
PubChem CID13073224
Molecular FormulaC12H8F3NO2S
Molecular Weight287.26 g/mol
Exact Mass287.02
IUPAC Namemethyl 3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate
SMILESCOC(=O)c1cc(-c2cccc(C(F)(F)F)c2)ns1
InChIInChI=1S/C12H8F3NO2S/c1-18-11(17)10-6-9(16-19-10)7-3-2-4-8(5-7)12(13,14)15/h2-6H,1H3
InChIKeyAUUDLOVAVSGAEO-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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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate?
The IUPAC name of methyl 3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate (CID 13073224) is methyl 3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate.
What is the SMILES notation for methyl 3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate?
The canonical SMILES for methyl 3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate is COC(=O)c1cc(-c2cccc(C(F)(F)F)c2)ns1.
What is the InChIKey of methyl 3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate?
The InChIKey is AUUDLOVAVSGAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NO2S/c1-18-11(17)10-6-9(16-19-10)7-3-2-4-8(5-7)12(13,14)15/h2-6H,1H3.
What are the key properties of methyl 3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate?
methyl 3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-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 3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate is sourced from PubChem (CID 13073224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).