dimethyl 4-(trifluoromethyl)-1,3-thiazole-2,5-dicarboxylate

C8H6F3NO4S — CID 131859626

IUPACdimethyl 4-(trifluoromethyl)-1,3-thiazole-2,5-dicarboxylate
SMILESCOC(=O)c1nc(C(F)(F)F)c(C(=O)OC)s1
InChIInChI=1S/C8H6F3NO4S/c1-15-6(13)3-4(8(9,10)11)12-5(17-3)7(14)16-2/h1-2H3
InChIKeyWFGWILMOERAFAC-UHFFFAOYSA-N
MW269.20 g/mol
LogP1.74
Rot. Bonds2

About dimethyl 4-(trifluoromethyl)-1,3-thiazole-2,5-dicarboxylate

dimethyl 4-(trifluoromethyl)-1,3-thiazole-2,5-dicarboxylate (PubChem CID 131859626) has the molecular formula C8H6F3NO4S and a molecular weight of 269.20 g/mol. Its IUPAC name is dimethyl 4-(trifluoromethyl)-1,3-thiazole-2,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(trifluoromethyl)-1,3-thiazole-2,5-dicarboxylate
PubChem CID131859626
Molecular FormulaC8H6F3NO4S
Molecular Weight269.20 g/mol
Exact Mass269.00
IUPAC Namedimethyl 4-(trifluoromethyl)-1,3-thiazole-2,5-dicarboxylate
SMILESCOC(=O)c1nc(C(F)(F)F)c(C(=O)OC)s1
InChIInChI=1S/C8H6F3NO4S/c1-15-6(13)3-4(8(9,10)11)12-5(17-3)7(14)16-2/h1-2H3
InChIKeyWFGWILMOERAFAC-UHFFFAOYSA-N
XLogP1.74
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.20
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 99978957
ethyl 2-[(2Z,4E,6E)-octa-2,4,6-trien-4-yl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 162592978
methyl 6-methyl-2-(trifluoromethyl)-[1,3]thiazolo[3,2-b][1,2,4]triazole-5-carboxylate
CID 2745893
ethyl 2-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 84560961
1-[5-methyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanone
CID 53403013
ethyl 2-(diaminomethylideneamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 53404567
prop-2-ynyl 2-amino-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 20557022
ethyl 2-(3-methylbutanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 84561176
ethyl 2-(pentanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 84560761
methyl 5-iodo-6-(trifluoromethyl)pyridine-2-carboxylate
CID 131297984
5-chloro-2-methoxycarbonyl-1,3-thiazole-4-carboxylic acid
CID 84788297
methyl 2-(difluoromethyl)-5-hydroxy-6-(trifluoromethyl)pyridine-3-carboxylate
CID 133102502

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(trifluoromethyl)-1,3-thiazole-2,5-dicarboxylate?
The IUPAC name of dimethyl 4-(trifluoromethyl)-1,3-thiazole-2,5-dicarboxylate (CID 131859626) is dimethyl 4-(trifluoromethyl)-1,3-thiazole-2,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-(trifluoromethyl)-1,3-thiazole-2,5-dicarboxylate?
The canonical SMILES for dimethyl 4-(trifluoromethyl)-1,3-thiazole-2,5-dicarboxylate is COC(=O)c1nc(C(F)(F)F)c(C(=O)OC)s1.
What is the InChIKey of dimethyl 4-(trifluoromethyl)-1,3-thiazole-2,5-dicarboxylate?
The InChIKey is WFGWILMOERAFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO4S/c1-15-6(13)3-4(8(9,10)11)12-5(17-3)7(14)16-2/h1-2H3.
What are the key properties of dimethyl 4-(trifluoromethyl)-1,3-thiazole-2,5-dicarboxylate?
dimethyl 4-(trifluoromethyl)-1,3-thiazole-2,5-dicarboxylate has a molecular weight of 269.20 g/mol, XLogP of 1.74, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(trifluoromethyl)-1,3-thiazole-2,5-dicarboxylate is sourced from PubChem (CID 131859626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).