methyl 4-chloro-2-(2,2,2-trifluoroethoxy)-1,3-thiazole-5-carboxylate

C7H5ClF3NO3S — CID 60824649

IUPACmethyl 4-chloro-2-(2,2,2-trifluoroethoxy)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(OCC(F)(F)F)nc1Cl
InChIInChI=1S/C7H5ClF3NO3S/c1-14-5(13)3-4(8)12-6(16-3)15-2-7(9,10)11/h2H2,1H3
InChIKeyMLDZITLZBUFKMM-UHFFFAOYSA-N
MW275.64 g/mol
LogP2.52
Rot. Bonds3

About methyl 4-chloro-2-(2,2,2-trifluoroethoxy)-1,3-thiazole-5-carboxylate

methyl 4-chloro-2-(2,2,2-trifluoroethoxy)-1,3-thiazole-5-carboxylate (PubChem CID 60824649) has the molecular formula C7H5ClF3NO3S and a molecular weight of 275.64 g/mol. Its IUPAC name is methyl 4-chloro-2-(2,2,2-trifluoroethoxy)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-(2,2,2-trifluoroethoxy)-1,3-thiazole-5-carboxylate
PubChem CID60824649
Molecular FormulaC7H5ClF3NO3S
Molecular Weight275.64 g/mol
Exact Mass274.96
IUPAC Namemethyl 4-chloro-2-(2,2,2-trifluoroethoxy)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(OCC(F)(F)F)nc1Cl
InChIInChI=1S/C7H5ClF3NO3S/c1-14-5(13)3-4(8)12-6(16-3)15-2-7(9,10)11/h2H2,1H3
InChIKeyMLDZITLZBUFKMM-UHFFFAOYSA-N
XLogP2.52
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.64
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-(2,2,2-trifluoroethoxy)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-(2,2,2-trifluoroethoxy)-1,3-thiazole-5-carboxylate (CID 60824649) is methyl 4-chloro-2-(2,2,2-trifluoroethoxy)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-(2,2,2-trifluoroethoxy)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-(2,2,2-trifluoroethoxy)-1,3-thiazole-5-carboxylate is COC(=O)c1sc(OCC(F)(F)F)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-(2,2,2-trifluoroethoxy)-1,3-thiazole-5-carboxylate?
The InChIKey is MLDZITLZBUFKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClF3NO3S/c1-14-5(13)3-4(8)12-6(16-3)15-2-7(9,10)11/h2H2,1H3.
What are the key properties of methyl 4-chloro-2-(2,2,2-trifluoroethoxy)-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-(2,2,2-trifluoroethoxy)-1,3-thiazole-5-carboxylate has a molecular weight of 275.64 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-(2,2,2-trifluoroethoxy)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 60824649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).