methyl 3-amino-5-(2,2-difluoroethylamino)-1,2-thiazole-4-carboxylate

C7H9F2N3O2S — CID 103383670

IUPACmethyl 3-amino-5-(2,2-difluoroethylamino)-1,2-thiazole-4-carboxylate
SMILESCOC(=O)c1c(N)nsc1NCC(F)F
InChIInChI=1S/C7H9F2N3O2S/c1-14-7(13)4-5(10)12-15-6(4)11-2-3(8)9/h3,11H,2H2,1H3,(H2,10,12)
InChIKeyJMGNQJMELZUCQA-UHFFFAOYSA-N
MW237.23 g/mol
LogP1.19
Rot. Bonds4

About methyl 3-amino-5-(2,2-difluoroethylamino)-1,2-thiazole-4-carboxylate

methyl 3-amino-5-(2,2-difluoroethylamino)-1,2-thiazole-4-carboxylate (PubChem CID 103383670) has the molecular formula C7H9F2N3O2S and a molecular weight of 237.23 g/mol. Its IUPAC name is methyl 3-amino-5-(2,2-difluoroethylamino)-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-5-(2,2-difluoroethylamino)-1,2-thiazole-4-carboxylate
PubChem CID103383670
Molecular FormulaC7H9F2N3O2S
Molecular Weight237.23 g/mol
Exact Mass237.04
IUPAC Namemethyl 3-amino-5-(2,2-difluoroethylamino)-1,2-thiazole-4-carboxylate
SMILESCOC(=O)c1c(N)nsc1NCC(F)F
InChIInChI=1S/C7H9F2N3O2S/c1-14-7(13)4-5(10)12-15-6(4)11-2-3(8)9/h3,11H,2H2,1H3,(H2,10,12)
InChIKeyJMGNQJMELZUCQA-UHFFFAOYSA-N
XLogP1.19
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.23
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-5-(2,2-difluoroethylamino)-N-propan-2-yl-1,2-thiazole-4-carboxamide
CID 103383675
methyl 3-amino-5-(3-methylbutylamino)-1,2-thiazole-4-carboxylate
CID 103382480
methyl 3-amino-5-(2-pyrrolidin-1-ylpropylamino)-1,2-thiazole-4-carboxylate
CID 103383598
methyl 3-amino-5-(2-piperidin-1-ylpropylamino)-1,2-thiazole-4-carboxylate
CID 103378236
methyl 3-amino-5-(3-hydroxypropylamino)-1,2-thiazole-4-carboxylate
CID 103382712
methyl 3-amino-5-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]-1,2-thiazole-4-carboxylate
CID 103380113
methyl 3-amino-5-[2-(dimethylamino)ethylamino]-1,2-thiazole-4-carboxylate
CID 103382318
methyl 3-amino-5-[[2-(dimethylamino)-2-oxoethyl]amino]-1,2-thiazole-4-carboxylate
CID 103382816
methyl 3-amino-5-(octylamino)-1,2-thiazole-4-carboxylate
CID 103383798
methyl 3-amino-5-[(4-ethylcyclohexyl)methylamino]-1,2-thiazole-4-carboxylate
CID 103383179
ethyl 3-amino-5-[(3-amino-2-hydroxy-3-oxopropyl)amino]-1,2-thiazole-4-carboxylate
CID 106174655
methyl 3-amino-5-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-1,2-thiazole-4-carboxylate
CID 106259044

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-(2,2-difluoroethylamino)-1,2-thiazole-4-carboxylate?
The IUPAC name of methyl 3-amino-5-(2,2-difluoroethylamino)-1,2-thiazole-4-carboxylate (CID 103383670) is methyl 3-amino-5-(2,2-difluoroethylamino)-1,2-thiazole-4-carboxylate.
What is the SMILES notation for methyl 3-amino-5-(2,2-difluoroethylamino)-1,2-thiazole-4-carboxylate?
The canonical SMILES for methyl 3-amino-5-(2,2-difluoroethylamino)-1,2-thiazole-4-carboxylate is COC(=O)c1c(N)nsc1NCC(F)F.
What is the InChIKey of methyl 3-amino-5-(2,2-difluoroethylamino)-1,2-thiazole-4-carboxylate?
The InChIKey is JMGNQJMELZUCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F2N3O2S/c1-14-7(13)4-5(10)12-15-6(4)11-2-3(8)9/h3,11H,2H2,1H3,(H2,10,12).
What are the key properties of methyl 3-amino-5-(2,2-difluoroethylamino)-1,2-thiazole-4-carboxylate?
methyl 3-amino-5-(2,2-difluoroethylamino)-1,2-thiazole-4-carboxylate has a molecular weight of 237.23 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-(2,2-difluoroethylamino)-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 103383670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).