methyl 4-chloro-2-[2,2-difluoroethyl(methyl)amino]-1,3-thiazole-5-carboxylate

C8H9ClF2N2O2S — CID 115886045

IUPACmethyl 4-chloro-2-[2,2-difluoroethyl(methyl)amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N(C)CC(F)F)nc1Cl
InChIInChI=1S/C8H9ClF2N2O2S/c1-13(3-4(10)11)8-12-6(9)5(16-8)7(14)15-2/h4H,3H2,1-2H3
InChIKeyLEWRYKOUGYNEHQ-UHFFFAOYSA-N
MW270.69 g/mol
LogP2.28
Rot. Bonds4

About methyl 4-chloro-2-[2,2-difluoroethyl(methyl)amino]-1,3-thiazole-5-carboxylate

methyl 4-chloro-2-[2,2-difluoroethyl(methyl)amino]-1,3-thiazole-5-carboxylate (PubChem CID 115886045) has the molecular formula C8H9ClF2N2O2S and a molecular weight of 270.69 g/mol. Its IUPAC name is methyl 4-chloro-2-[2,2-difluoroethyl(methyl)amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[2,2-difluoroethyl(methyl)amino]-1,3-thiazole-5-carboxylate
PubChem CID115886045
Molecular FormulaC8H9ClF2N2O2S
Molecular Weight270.69 g/mol
Exact Mass270.00
IUPAC Namemethyl 4-chloro-2-[2,2-difluoroethyl(methyl)amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N(C)CC(F)F)nc1Cl
InChIInChI=1S/C8H9ClF2N2O2S/c1-13(3-4(10)11)8-12-6(9)5(16-8)7(14)15-2/h4H,3H2,1-2H3
InChIKeyLEWRYKOUGYNEHQ-UHFFFAOYSA-N
XLogP2.28
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.69
LogP ≤ 52.28
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-difluoroethyl(methyl)amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-[2,2-difluoroethyl(methyl)amino]-1,3-thiazole-5-carboxylate (CID 115886045) is methyl 4-chloro-2-[2,2-difluoroethyl(methyl)amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-[2,2-difluoroethyl(methyl)amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-[2,2-difluoroethyl(methyl)amino]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(N(C)CC(F)F)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-[2,2-difluoroethyl(methyl)amino]-1,3-thiazole-5-carboxylate?
The InChIKey is LEWRYKOUGYNEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClF2N2O2S/c1-13(3-4(10)11)8-12-6(9)5(16-8)7(14)15-2/h4H,3H2,1-2H3.
What are the key properties of methyl 4-chloro-2-[2,2-difluoroethyl(methyl)amino]-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-[2,2-difluoroethyl(methyl)amino]-1,3-thiazole-5-carboxylate has a molecular weight of 270.69 g/mol, XLogP of 2.28, 4 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-difluoroethyl(methyl)amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 115886045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).