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

C12H7F4NO2S — CID 80572561

IUPACmethyl 2-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(-c2cccc(C(F)(F)F)c2F)s1
InChIInChI=1S/C12H7F4NO2S/c1-19-11(18)8-5-17-10(20-8)6-3-2-4-7(9(6)13)12(14,15)16/h2-5H,1H3
InChIKeyFVKXWRCQDOFDSP-UHFFFAOYSA-N
MW305.25 g/mol
LogP3.75
Rot. Bonds2

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

methyl 2-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate (PubChem CID 80572561) has the molecular formula C12H7F4NO2S and a molecular weight of 305.25 g/mol. Its IUPAC name is methyl 2-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate
PubChem CID80572561
Molecular FormulaC12H7F4NO2S
Molecular Weight305.25 g/mol
Exact Mass305.01
IUPAC Namemethyl 2-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(-c2cccc(C(F)(F)F)c2F)s1
InChIInChI=1S/C12H7F4NO2S/c1-19-11(18)8-5-17-10(20-8)6-3-2-4-7(9(6)13)12(14,15)16/h2-5H,1H3
InChIKeyFVKXWRCQDOFDSP-UHFFFAOYSA-N
XLogP3.75
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.25
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[2-fluoro-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-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate (CID 80572561) is methyl 2-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(-c2cccc(C(F)(F)F)c2F)s1.
What is the InChIKey of methyl 2-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate?
The InChIKey is FVKXWRCQDOFDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F4NO2S/c1-19-11(18)8-5-17-10(20-8)6-3-2-4-7(9(6)13)12(14,15)16/h2-5H,1H3.
What are the key properties of methyl 2-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate?
methyl 2-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate has a molecular weight of 305.25 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 80572561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).