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

C12H7BrF3NO2S — CID 106510283

IUPACmethyl 2-bromo-5-[2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(Br)sc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C12H7BrF3NO2S/c1-19-10(18)8-9(20-11(13)17-8)6-4-2-3-5-7(6)12(14,15)16/h2-5H,1H3
InChIKeyPEIKLNLAZMMCAR-UHFFFAOYSA-N
MW366.16 g/mol
LogP4.38
Rot. Bonds2

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

methyl 2-bromo-5-[2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate (PubChem CID 106510283) has the molecular formula C12H7BrF3NO2S and a molecular weight of 366.16 g/mol. Its IUPAC name is methyl 2-bromo-5-[2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-bromo-5-[2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
PubChem CID106510283
Molecular FormulaC12H7BrF3NO2S
Molecular Weight366.16 g/mol
Exact Mass364.93
IUPAC Namemethyl 2-bromo-5-[2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(Br)sc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C12H7BrF3NO2S/c1-19-10(18)8-9(20-11(13)17-8)6-4-2-3-5-7(6)12(14,15)16/h2-5H,1H3
InChIKeyPEIKLNLAZMMCAR-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

methyl 2-bromo-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
CID 66844262
methyl 3-[2-(trifluoromethyl)phenyl]pyridine-2-carboxylate
CID 134634494
methyl 5-(1-benzothiophen-3-yl)-2-bromo-1,3-thiazole-4-carboxylate
CID 106510313
tert-butyl 2-bromo-5-(2-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 133056061
methyl 2-bromo-5-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 66844651
methyl 5-chloro-3-[2-(trifluoromethyl)phenyl]pyridine-2-carboxylate
CID 134635499
methyl 2-amino-5-(2-methylphenyl)-1,3-thiazole-4-carboxylate
CID 53271136
methyl 3-amino-5-[2-(trifluoromethyl)phenyl]thiophene-2-carboxylate
CID 43155499
methyl 2-(trifluoromethyl)benzoate
CID 2775578
ethyl 5-methyl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
CID 116526140
methyl 2-[2-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate
CID 82567017
methyl 4,5-difluoro-2-[2-(trifluoromethyl)phenyl]benzoate
CID 118846081

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-5-[2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-bromo-5-[2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate (CID 106510283) is methyl 2-bromo-5-[2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-bromo-5-[2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-bromo-5-[2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate is COC(=O)c1nc(Br)sc1-c1ccccc1C(F)(F)F.
What is the InChIKey of methyl 2-bromo-5-[2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate?
The InChIKey is PEIKLNLAZMMCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrF3NO2S/c1-19-10(18)8-9(20-11(13)17-8)6-4-2-3-5-7(6)12(14,15)16/h2-5H,1H3.
What are the key properties of methyl 2-bromo-5-[2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate?
methyl 2-bromo-5-[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-bromo-5-[2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 106510283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).