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

C13H9F4NO2S — CID 115350310

IUPACmethyl 2-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(-c2cc(F)cc(C(F)(F)F)c2)nc1C
InChIInChI=1S/C13H9F4NO2S/c1-6-10(12(19)20-2)21-11(18-6)7-3-8(13(15,16)17)5-9(14)4-7/h3-5H,1-2H3
InChIKeyJINIKSSIQULRLI-UHFFFAOYSA-N
MW319.28 g/mol
LogP4.06
Rot. Bonds2

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

methyl 2-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 115350310) has the molecular formula C13H9F4NO2S and a molecular weight of 319.28 g/mol. Its IUPAC name is methyl 2-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID115350310
Molecular FormulaC13H9F4NO2S
Molecular Weight319.28 g/mol
Exact Mass319.03
IUPAC Namemethyl 2-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(-c2cc(F)cc(C(F)(F)F)c2)nc1C
InChIInChI=1S/C13H9F4NO2S/c1-6-10(12(19)20-2)21-11(18-6)7-3-8(13(15,16)17)5-9(14)4-7/h3-5H,1-2H3
InChIKeyJINIKSSIQULRLI-UHFFFAOYSA-N
XLogP4.06
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(3-fluoro-4-methylphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 115327916
methyl 2-[5-fluoro-2-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 115327900
methyl 2-amino-5-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
CID 106510147
methyl 5-amino-2-(3-fluoro-5-methylphenyl)-1,3-thiazole-4-carboxylate
CID 103199640
methyl 4-methyl-2-(2,4,5-trimethylphenyl)-1,3-thiazole-5-carboxylate
CID 114078260
methyl 4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carboxylate
CID 78916354
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate
CID 32949875
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 108801094
methyl 4-methyl-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-1,3-thiazole-5-carboxylate
CID 115327986
(5-methoxycarbonylfuran-2-yl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8513422
methyl 2-(5-chloro-1,3-thiazol-2-yl)-4-methyl-1,3-thiazole-5-carboxylate
CID 107124592
methyl 2-[(3-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 113288023

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxylate (CID 115350310) is methyl 2-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxylate is COC(=O)c1sc(-c2cc(F)cc(C(F)(F)F)c2)nc1C.
What is the InChIKey of methyl 2-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is JINIKSSIQULRLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F4NO2S/c1-6-10(12(19)20-2)21-11(18-6)7-3-8(13(15,16)17)5-9(14)4-7/h3-5H,1-2H3.
What are the key properties of methyl 2-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxylate?
methyl 2-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 319.28 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 115350310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).