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

C12H7BrF3NO2S — CID 115422554

IUPACmethyl 2-[4-bromo-2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(-c2ccc(Br)cc2C(F)(F)F)n1
InChIInChI=1S/C12H7BrF3NO2S/c1-19-11(18)9-5-20-10(17-9)7-3-2-6(13)4-8(7)12(14,15)16/h2-5H,1H3
InChIKeyBBESNGDIPUKGND-UHFFFAOYSA-N
MW366.16 g/mol
LogP4.38
Rot. Bonds2

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

methyl 2-[4-bromo-2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate (PubChem CID 115422554) has the molecular formula C12H7BrF3NO2S and a molecular weight of 366.16 g/mol. Its IUPAC name is methyl 2-[4-bromo-2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-bromo-2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
PubChem CID115422554
Molecular FormulaC12H7BrF3NO2S
Molecular Weight366.16 g/mol
Exact Mass364.93
IUPAC Namemethyl 2-[4-bromo-2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(-c2ccc(Br)cc2C(F)(F)F)n1
InChIInChI=1S/C12H7BrF3NO2S/c1-19-11(18)9-5-20-10(17-9)7-3-2-6(13)4-8(7)12(14,15)16/h2-5H,1H3
InChIKeyBBESNGDIPUKGND-UHFFFAOYSA-N
XLogP4.38
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.16
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(4-bromo-2-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 114905320
methyl 5-[4-bromo-2-(trifluoromethyl)phenyl]furan-2-carboxylate
CID 170871893
methyl 2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-4-carboxylate
CID 166448386
methyl 2-(6-bromo-3-pyridinyl)-1,3-thiazole-4-carboxylate
CID 169498453
2-[2-[4-bromo-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethanamine
CID 62929662
methyl 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 67325329
2-[4-bromo-2-(trifluoromethyl)phenyl]-6-methylpyrimidine-4-carboxylic acid
CID 62746772
methyl 2-(4-bromo-3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 103372618
1-[2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethanone
CID 64542408
methyl 2-(2-iodo-3-methylphenyl)-1,3-thiazole-4-carboxylate
CID 169498575
methyl 2-(2-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 115422199
methyl 2-naphthalen-1-yl-1,3-thiazole-4-carboxylate
CID 113306366

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-bromo-2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[4-bromo-2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate (CID 115422554) is methyl 2-[4-bromo-2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[4-bromo-2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[4-bromo-2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate is COC(=O)c1csc(-c2ccc(Br)cc2C(F)(F)F)n1.
What is the InChIKey of methyl 2-[4-bromo-2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate?
The InChIKey is BBESNGDIPUKGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrF3NO2S/c1-19-11(18)9-5-20-10(17-9)7-3-2-6(13)4-8(7)12(14,15)16/h2-5H,1H3.
What are the key properties of methyl 2-[4-bromo-2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate?
methyl 2-[4-bromo-2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate has a molecular weight of 366.16 g/mol, XLogP of 4.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-bromo-2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 115422554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).