methyl 2-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,3-thiazole-5-carboxylate

C9H11F3N2O3S — CID 80571571

IUPACmethyl 2-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(NCCOCC(F)(F)F)s1
InChIInChI=1S/C9H11F3N2O3S/c1-16-7(15)6-4-14-8(18-6)13-2-3-17-5-9(10,11)12/h4H,2-3,5H2,1H3,(H,13,14)
InChIKeyQOOMKRKQQOMPND-UHFFFAOYSA-N
MW284.26 g/mol
LogP1.92
Rot. Bonds6

About methyl 2-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,3-thiazole-5-carboxylate

methyl 2-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,3-thiazole-5-carboxylate (PubChem CID 80571571) has the molecular formula C9H11F3N2O3S and a molecular weight of 284.26 g/mol. Its IUPAC name is methyl 2-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,3-thiazole-5-carboxylate
PubChem CID80571571
Molecular FormulaC9H11F3N2O3S
Molecular Weight284.26 g/mol
Exact Mass284.04
IUPAC Namemethyl 2-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(NCCOCC(F)(F)F)s1
InChIInChI=1S/C9H11F3N2O3S/c1-16-7(15)6-4-14-8(18-6)13-2-3-17-5-9(10,11)12/h4H,2-3,5H2,1H3,(H,13,14)
InChIKeyQOOMKRKQQOMPND-UHFFFAOYSA-N
XLogP1.92
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Methyl 2-aminothiazole-5-carboxylate
CID 238005
Methyl 2-(methylamino)-1,3-thiazole-5-carboxylate
CID 71668451
2-Amino-thiazole-5-carboxylic acid ethyl ester
CID 314628
Ethyl 2-{[(dimethylamino)methylene]amino}-1,3-thiazole-5-carboxylate
CID 9607486
Ethyl 2-((tert-butoxy(hydroxy)methylidene)amino)-1,3-thiazole-5-carboxylate
CID 7213140
Ethyl 2-morpholinothiazole-5-carboxylate
CID 11053825
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-[(trifluoroacetyl)amino]-1,3-thiazole-5-carboxylate
CID 156025295
Ethyl 2-(tert-butylamino)-1,3-thiazole-5-carboxylate
CID 15503788
methyl 2-[(E)-dimethylaminomethylideneamino]-1,3-thiazole-5-carboxylate
CID 59362091
Ethyl 2-{[(dimethylamino)methylidene]amino}-1,3-thiazole-5-carboxylate
CID 5093866

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,3-thiazole-5-carboxylate (CID 80571571) is methyl 2-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(NCCOCC(F)(F)F)s1.
What is the InChIKey of methyl 2-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,3-thiazole-5-carboxylate?
The InChIKey is QOOMKRKQQOMPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O3S/c1-16-7(15)6-4-14-8(18-6)13-2-3-17-5-9(10,11)12/h4H,2-3,5H2,1H3,(H,13,14).
What are the key properties of methyl 2-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,3-thiazole-5-carboxylate?
methyl 2-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,3-thiazole-5-carboxylate has a molecular weight of 284.26 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 80571571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).