methyl 2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylate

C7H6F3NO2S — CID 80572644

IUPACmethyl 2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(CC(F)(F)F)s1
InChIInChI=1S/C7H6F3NO2S/c1-13-6(12)4-3-11-5(14-4)2-7(8,9)10/h3H,2H2,1H3
InChIKeyCZIUZWCQMSREEG-UHFFFAOYSA-N
MW225.19 g/mol
LogP2.03
Rot. Bonds2

About methyl 2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylate

methyl 2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylate (PubChem CID 80572644) has the molecular formula C7H6F3NO2S and a molecular weight of 225.19 g/mol. Its IUPAC name is methyl 2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylate
PubChem CID80572644
Molecular FormulaC7H6F3NO2S
Molecular Weight225.19 g/mol
Exact Mass225.01
IUPAC Namemethyl 2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(CC(F)(F)F)s1
InChIInChI=1S/C7H6F3NO2S/c1-13-6(12)4-3-11-5(14-4)2-7(8,9)10/h3H,2H2,1H3
InChIKeyCZIUZWCQMSREEG-UHFFFAOYSA-N
XLogP2.03
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.19
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylate (CID 80572644) is methyl 2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(CC(F)(F)F)s1.
What is the InChIKey of methyl 2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylate?
The InChIKey is CZIUZWCQMSREEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3NO2S/c1-13-6(12)4-3-11-5(14-4)2-7(8,9)10/h3H,2H2,1H3.
What are the key properties of methyl 2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylate?
methyl 2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylate has a molecular weight of 225.19 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 80572644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).