methyl 2-[2-[3-(2,2,2-trifluoroethoxy)propanoylamino]-1,3-thiazol-4-yl]acetate

C11H13F3N2O4S — CID 43622985

IUPACmethyl 2-[2-[3-(2,2,2-trifluoroethoxy)propanoylamino]-1,3-thiazol-4-yl]acetate
SMILESCOC(=O)Cc1csc(NC(=O)CCOCC(F)(F)F)n1
InChIInChI=1S/C11H13F3N2O4S/c1-19-9(18)4-7-5-21-10(15-7)16-8(17)2-3-20-6-11(12,13)14/h5H,2-4,6H2,1H3,(H,15,16,17)
InChIKeyUWRCBEVJXOGRHR-UHFFFAOYSA-N
MW326.30 g/mol
LogP1.77
Rot. Bonds7

About methyl 2-[2-[3-(2,2,2-trifluoroethoxy)propanoylamino]-1,3-thiazol-4-yl]acetate

methyl 2-[2-[3-(2,2,2-trifluoroethoxy)propanoylamino]-1,3-thiazol-4-yl]acetate (PubChem CID 43622985) has the molecular formula C11H13F3N2O4S and a molecular weight of 326.30 g/mol. Its IUPAC name is methyl 2-[2-[3-(2,2,2-trifluoroethoxy)propanoylamino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[3-(2,2,2-trifluoroethoxy)propanoylamino]-1,3-thiazol-4-yl]acetate
PubChem CID43622985
Molecular FormulaC11H13F3N2O4S
Molecular Weight326.30 g/mol
Exact Mass326.05
IUPAC Namemethyl 2-[2-[3-(2,2,2-trifluoroethoxy)propanoylamino]-1,3-thiazol-4-yl]acetate
SMILESCOC(=O)Cc1csc(NC(=O)CCOCC(F)(F)F)n1
InChIInChI=1S/C11H13F3N2O4S/c1-19-9(18)4-7-5-21-10(15-7)16-8(17)2-3-20-6-11(12,13)14/h5H,2-4,6H2,1H3,(H,15,16,17)
InChIKeyUWRCBEVJXOGRHR-UHFFFAOYSA-N
XLogP1.77
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 51.77
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

4-Thiazoleacetic acid, 2-amino-, ethyl ester
CID 104454
Ethyl 2-(2-chloroacetamido)-4-thiazoleacetate
CID 470180
Ethyl 2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]acetate
CID 3145085
Ethyl [2-(butanoylamino)-1,3-thiazol-4-yl]acetate
CID 2253148
Ethyl {2-[(2,2-dimethylpropanoyl)amino]-1,3-thiazol-4-yl}acetate
CID 732359
[2-(2,2-Dimethyl-butyrylamino)-thiazol-4-yl]-acetic acid ethyl ester
CID 787338
Ethyl 2-[2-[[2-(ethoxycarbonylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]amino]-1,3-thiazol-4-yl]acetate
CID 1717182
Ethyl 2-formamidothiazol-4-acetate
CID 688091
Ethyl 2-(2-(2-aminoacetamido)thiazol-4-yl)acetate
CID 54551034
Ethyl 2-[2-(propanoylamino)-1,3-thiazol-4-yl]acetate
CID 732358
Ethyl {2-[(propylcarbamoyl)amino]-1,3-thiazol-4-yl}acetate
CID 1586081
Ethyl [2-({[(3-methylbutanoyl)amino]carbonothioyl}amino)-1,3-thiazol-4-yl]acetate
CID 801287

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[3-(2,2,2-trifluoroethoxy)propanoylamino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of methyl 2-[2-[3-(2,2,2-trifluoroethoxy)propanoylamino]-1,3-thiazol-4-yl]acetate (CID 43622985) is methyl 2-[2-[3-(2,2,2-trifluoroethoxy)propanoylamino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-[3-(2,2,2-trifluoroethoxy)propanoylamino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for methyl 2-[2-[3-(2,2,2-trifluoroethoxy)propanoylamino]-1,3-thiazol-4-yl]acetate is COC(=O)Cc1csc(NC(=O)CCOCC(F)(F)F)n1.
What is the InChIKey of methyl 2-[2-[3-(2,2,2-trifluoroethoxy)propanoylamino]-1,3-thiazol-4-yl]acetate?
The InChIKey is UWRCBEVJXOGRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O4S/c1-19-9(18)4-7-5-21-10(15-7)16-8(17)2-3-20-6-11(12,13)14/h5H,2-4,6H2,1H3,(H,15,16,17).
What are the key properties of methyl 2-[2-[3-(2,2,2-trifluoroethoxy)propanoylamino]-1,3-thiazol-4-yl]acetate?
methyl 2-[2-[3-(2,2,2-trifluoroethoxy)propanoylamino]-1,3-thiazol-4-yl]acetate has a molecular weight of 326.30 g/mol, XLogP of 1.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[3-(2,2,2-trifluoroethoxy)propanoylamino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 43622985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).