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

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Related Compounds

Methyl 2-aminothiazole-5-carboxylate
CID 238005
2-Amino-thiazole-5-carboxylic acid ethyl ester
CID 314628
Ethyl 2-{[(dimethylamino)methylene]amino}-1,3-thiazole-5-carboxylate
CID 9607486
Methyl 2-(methylamino)-1,3-thiazole-5-carboxylate
CID 71668451
2-Acetamido-1,3-thiazole-5-carboxylic acid
CID 44118319
2-(Cyclopropylamino)-1,3-thiazole-5-carboxylic acid
CID 54595590
2-(Methylamino)-1,3-thiazole-5-carboxylic acid
CID 57971496
Ethyl 2-((tert-butoxy(hydroxy)methylidene)amino)-1,3-thiazole-5-carboxylate
CID 7213140
Ethyl 2-(piperazin-1-yl)-1,3-thiazole-5-carboxylate
CID 54595879
Lithium 2-((2-methoxyethyl)amino)-1,3-thiazole-5-carboxylate
CID 138040570
Methyl 2-azido-1,3-thiazole-5-carboxylate
CID 139026494
Methyl 2-[(trifluoroacetyl)amino]-1,3-thiazole-5-carboxylate
CID 156025295

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).