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

C7H8F2N2O2S — CID 115409396

IUPACmethyl 2-(2,2-difluoroethylamino)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(NCC(F)F)s1
InChIInChI=1S/C7H8F2N2O2S/c1-13-6(12)4-2-10-7(14-4)11-3-5(8)9/h2,5H,3H2,1H3,(H,10,11)
InChIKeyHKCCKAYQJIRYKP-UHFFFAOYSA-N
MW222.22 g/mol
LogP1.61
Rot. Bonds4

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

methyl 2-(2,2-difluoroethylamino)-1,3-thiazole-5-carboxylate (PubChem CID 115409396) has the molecular formula C7H8F2N2O2S and a molecular weight of 222.22 g/mol. Its IUPAC name is methyl 2-(2,2-difluoroethylamino)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2,2-difluoroethylamino)-1,3-thiazole-5-carboxylate
PubChem CID115409396
Molecular FormulaC7H8F2N2O2S
Molecular Weight222.22 g/mol
Exact Mass222.03
IUPAC Namemethyl 2-(2,2-difluoroethylamino)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(NCC(F)F)s1
InChIInChI=1S/C7H8F2N2O2S/c1-13-6(12)4-2-10-7(14-4)11-3-5(8)9/h2,5H,3H2,1H3,(H,10,11)
InChIKeyHKCCKAYQJIRYKP-UHFFFAOYSA-N
XLogP1.61
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.22
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-(2,2-difluoroethylamino)-1,3-thiazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,2-difluoroethylamino)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-(2,2-difluoroethylamino)-1,3-thiazole-5-carboxylate (CID 115409396) is methyl 2-(2,2-difluoroethylamino)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-(2,2-difluoroethylamino)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-(2,2-difluoroethylamino)-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(NCC(F)F)s1.
What is the InChIKey of methyl 2-(2,2-difluoroethylamino)-1,3-thiazole-5-carboxylate?
The InChIKey is HKCCKAYQJIRYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F2N2O2S/c1-13-6(12)4-2-10-7(14-4)11-3-5(8)9/h2,5H,3H2,1H3,(H,10,11).
What are the key properties of methyl 2-(2,2-difluoroethylamino)-1,3-thiazole-5-carboxylate?
methyl 2-(2,2-difluoroethylamino)-1,3-thiazole-5-carboxylate has a molecular weight of 222.22 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,2-difluoroethylamino)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 115409396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).