methyl 2-[2-(2,2-difluoroethylamino)-1,3-thiazol-4-yl]-2-ethylbutanoate

C12H18F2N2O2S — CID 112752484

IUPACmethyl 2-[2-(2,2-difluoroethylamino)-1,3-thiazol-4-yl]-2-ethylbutanoate
SMILESCCC(CC)(C(=O)OC)c1csc(NCC(F)F)n1
InChIInChI=1S/C12H18F2N2O2S/c1-4-12(5-2,10(17)18-3)8-7-19-11(16-8)15-6-9(13)14/h7,9H,4-6H2,1-3H3,(H,15,16)
InChIKeyJQPZFJRDHVXFQU-UHFFFAOYSA-N
MW292.35 g/mol
LogP3.05
Rot. Bonds7

About methyl 2-[2-(2,2-difluoroethylamino)-1,3-thiazol-4-yl]-2-ethylbutanoate

methyl 2-[2-(2,2-difluoroethylamino)-1,3-thiazol-4-yl]-2-ethylbutanoate (PubChem CID 112752484) has the molecular formula C12H18F2N2O2S and a molecular weight of 292.35 g/mol. Its IUPAC name is methyl 2-[2-(2,2-difluoroethylamino)-1,3-thiazol-4-yl]-2-ethylbutanoate.

Molecular Properties

Compound Namemethyl 2-[2-(2,2-difluoroethylamino)-1,3-thiazol-4-yl]-2-ethylbutanoate
PubChem CID112752484
Molecular FormulaC12H18F2N2O2S
Molecular Weight292.35 g/mol
Exact Mass292.11
IUPAC Namemethyl 2-[2-(2,2-difluoroethylamino)-1,3-thiazol-4-yl]-2-ethylbutanoate
SMILESCCC(CC)(C(=O)OC)c1csc(NCC(F)F)n1
InChIInChI=1S/C12H18F2N2O2S/c1-4-12(5-2,10(17)18-3)8-7-19-11(16-8)15-6-9(13)14/h7,9H,4-6H2,1-3H3,(H,15,16)
InChIKeyJQPZFJRDHVXFQU-UHFFFAOYSA-N
XLogP3.05
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2,2-difluoroethylamino)-1,3-thiazol-4-yl]-2-ethylbutanoate?
The IUPAC name of methyl 2-[2-(2,2-difluoroethylamino)-1,3-thiazol-4-yl]-2-ethylbutanoate (CID 112752484) is methyl 2-[2-(2,2-difluoroethylamino)-1,3-thiazol-4-yl]-2-ethylbutanoate.
What is the SMILES notation for methyl 2-[2-(2,2-difluoroethylamino)-1,3-thiazol-4-yl]-2-ethylbutanoate?
The canonical SMILES for methyl 2-[2-(2,2-difluoroethylamino)-1,3-thiazol-4-yl]-2-ethylbutanoate is CCC(CC)(C(=O)OC)c1csc(NCC(F)F)n1.
What is the InChIKey of methyl 2-[2-(2,2-difluoroethylamino)-1,3-thiazol-4-yl]-2-ethylbutanoate?
The InChIKey is JQPZFJRDHVXFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N2O2S/c1-4-12(5-2,10(17)18-3)8-7-19-11(16-8)15-6-9(13)14/h7,9H,4-6H2,1-3H3,(H,15,16).
What are the key properties of methyl 2-[2-(2,2-difluoroethylamino)-1,3-thiazol-4-yl]-2-ethylbutanoate?
methyl 2-[2-(2,2-difluoroethylamino)-1,3-thiazol-4-yl]-2-ethylbutanoate has a molecular weight of 292.35 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2,2-difluoroethylamino)-1,3-thiazol-4-yl]-2-ethylbutanoate is sourced from PubChem (CID 112752484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).