methyl 2-(1,3-thiazol-2-yl)-2-(2,2,2-trifluoroethylamino)propanoate

C9H11F3N2O2S — CID 64990463

IUPACmethyl 2-(1,3-thiazol-2-yl)-2-(2,2,2-trifluoroethylamino)propanoate
SMILESCOC(=O)C(C)(NCC(F)(F)F)c1nccs1
InChIInChI=1S/C9H11F3N2O2S/c1-8(7(15)16-2,6-13-3-4-17-6)14-5-9(10,11)12/h3-4,14H,5H2,1-2H3
InChIKeyZEUZJXGCQOKUFJ-UHFFFAOYSA-N
MW268.26 g/mol
LogP1.68
Rot. Bonds4

About methyl 2-(1,3-thiazol-2-yl)-2-(2,2,2-trifluoroethylamino)propanoate

methyl 2-(1,3-thiazol-2-yl)-2-(2,2,2-trifluoroethylamino)propanoate (PubChem CID 64990463) has the molecular formula C9H11F3N2O2S and a molecular weight of 268.26 g/mol. Its IUPAC name is methyl 2-(1,3-thiazol-2-yl)-2-(2,2,2-trifluoroethylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-(1,3-thiazol-2-yl)-2-(2,2,2-trifluoroethylamino)propanoate
PubChem CID64990463
Molecular FormulaC9H11F3N2O2S
Molecular Weight268.26 g/mol
Exact Mass268.05
IUPAC Namemethyl 2-(1,3-thiazol-2-yl)-2-(2,2,2-trifluoroethylamino)propanoate
SMILESCOC(=O)C(C)(NCC(F)(F)F)c1nccs1
InChIInChI=1S/C9H11F3N2O2S/c1-8(7(15)16-2,6-13-3-4-17-6)14-5-9(10,11)12/h3-4,14H,5H2,1-2H3
InChIKeyZEUZJXGCQOKUFJ-UHFFFAOYSA-N
XLogP1.68
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3-thiazol-2-yl)-2-(2,2,2-trifluoroethylamino)propanoate?
The IUPAC name of methyl 2-(1,3-thiazol-2-yl)-2-(2,2,2-trifluoroethylamino)propanoate (CID 64990463) is methyl 2-(1,3-thiazol-2-yl)-2-(2,2,2-trifluoroethylamino)propanoate.
What is the SMILES notation for methyl 2-(1,3-thiazol-2-yl)-2-(2,2,2-trifluoroethylamino)propanoate?
The canonical SMILES for methyl 2-(1,3-thiazol-2-yl)-2-(2,2,2-trifluoroethylamino)propanoate is COC(=O)C(C)(NCC(F)(F)F)c1nccs1.
What is the InChIKey of methyl 2-(1,3-thiazol-2-yl)-2-(2,2,2-trifluoroethylamino)propanoate?
The InChIKey is ZEUZJXGCQOKUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2S/c1-8(7(15)16-2,6-13-3-4-17-6)14-5-9(10,11)12/h3-4,14H,5H2,1-2H3.
What are the key properties of methyl 2-(1,3-thiazol-2-yl)-2-(2,2,2-trifluoroethylamino)propanoate?
methyl 2-(1,3-thiazol-2-yl)-2-(2,2,2-trifluoroethylamino)propanoate has a molecular weight of 268.26 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,3-thiazol-2-yl)-2-(2,2,2-trifluoroethylamino)propanoate is sourced from PubChem (CID 64990463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).