methyl 4-fluoro-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate

C12H7F4NO2S — CID 13073251

IUPACmethyl 4-fluoro-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate
SMILESCOC(=O)c1snc(-c2cccc(C(F)(F)F)c2)c1F
InChIInChI=1S/C12H7F4NO2S/c1-19-11(18)10-8(13)9(17-20-10)6-3-2-4-7(5-6)12(14,15)16/h2-5H,1H3
InChIKeyATVWLPGXCBYJNB-UHFFFAOYSA-N
MW305.25 g/mol
LogP3.75
Rot. Bonds2

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

methyl 4-fluoro-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate (PubChem CID 13073251) has the molecular formula C12H7F4NO2S and a molecular weight of 305.25 g/mol. Its IUPAC name is methyl 4-fluoro-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-fluoro-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate
PubChem CID13073251
Molecular FormulaC12H7F4NO2S
Molecular Weight305.25 g/mol
Exact Mass305.01
IUPAC Namemethyl 4-fluoro-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate
SMILESCOC(=O)c1snc(-c2cccc(C(F)(F)F)c2)c1F
InChIInChI=1S/C12H7F4NO2S/c1-19-11(18)10-8(13)9(17-20-10)6-3-2-4-7(5-6)12(14,15)16/h2-5H,1H3
InChIKeyATVWLPGXCBYJNB-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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate?
The IUPAC name of methyl 4-fluoro-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate (CID 13073251) is methyl 4-fluoro-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-fluoro-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-fluoro-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate is COC(=O)c1snc(-c2cccc(C(F)(F)F)c2)c1F.
What is the InChIKey of methyl 4-fluoro-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate?
The InChIKey is ATVWLPGXCBYJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F4NO2S/c1-19-11(18)10-8(13)9(17-20-10)6-3-2-4-7(5-6)12(14,15)16/h2-5H,1H3.
What are the key properties of methyl 4-fluoro-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate?
methyl 4-fluoro-3-[3-(trifluoromethyl)phenyl]-1,2-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 4-fluoro-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate is sourced from PubChem (CID 13073251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).