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

C12H8F3NO2S — CID 46912000

IUPACmethyl 2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(-c2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C12H8F3NO2S/c1-18-11(17)9-6-16-10(19-9)7-3-2-4-8(5-7)12(13,14)15/h2-6H,1H3
InChIKeyGYFAAZMGGUQWKI-UHFFFAOYSA-N
MW287.26 g/mol
LogP3.62
Rot. Bonds2

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

methyl 2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate (PubChem CID 46912000) has the molecular formula C12H8F3NO2S and a molecular weight of 287.26 g/mol. Its IUPAC name is methyl 2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate
PubChem CID46912000
Molecular FormulaC12H8F3NO2S
Molecular Weight287.26 g/mol
Exact Mass287.02
IUPAC Namemethyl 2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(-c2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C12H8F3NO2S/c1-18-11(17)9-6-16-10(19-9)7-3-2-4-8(5-7)12(13,14)15/h2-6H,1H3
InChIKeyGYFAAZMGGUQWKI-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate (CID 46912000) is methyl 2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(-c2cccc(C(F)(F)F)c2)s1.
What is the InChIKey of methyl 2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate?
The InChIKey is GYFAAZMGGUQWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NO2S/c1-18-11(17)9-6-16-10(19-9)7-3-2-4-8(5-7)12(13,14)15/h2-6H,1H3.
What are the key properties of methyl 2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate?
methyl 2-[3-(trifluoromethyl)phenyl]-1,3-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 2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 46912000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).