ethyl 5-[(2S)-2-methylmorpholin-4-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate

C12H15F3N2O3S — CID 153025408

IUPACethyl 5-[(2S)-2-methylmorpholin-4-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(C(F)(F)F)sc1N1CCO[C@@H](C)C1
InChIInChI=1S/C12H15F3N2O3S/c1-3-19-10(18)8-9(17-4-5-20-7(2)6-17)21-11(16-8)12(13,14)15/h7H,3-6H2,1-2H3/t7-/m0/s1
InChIKeyVCTGPEMFHQUHFY-ZETCQYMHSA-N
MW324.32 g/mol
LogP2.56
Rot. Bonds3

About ethyl 5-[(2S)-2-methylmorpholin-4-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate

ethyl 5-[(2S)-2-methylmorpholin-4-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate (PubChem CID 153025408) has the molecular formula C12H15F3N2O3S and a molecular weight of 324.32 g/mol. Its IUPAC name is ethyl 5-[(2S)-2-methylmorpholin-4-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2S)-2-methylmorpholin-4-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
PubChem CID153025408
Molecular FormulaC12H15F3N2O3S
Molecular Weight324.32 g/mol
Exact Mass324.08
IUPAC Nameethyl 5-[(2S)-2-methylmorpholin-4-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(C(F)(F)F)sc1N1CCO[C@@H](C)C1
InChIInChI=1S/C12H15F3N2O3S/c1-3-19-10(18)8-9(17-4-5-20-7(2)6-17)21-11(16-8)12(13,14)15/h7H,3-6H2,1-2H3/t7-/m0/s1
InChIKeyVCTGPEMFHQUHFY-ZETCQYMHSA-N
XLogP2.56
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.32
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 5-[(2S)-2-methylmorpholin-4-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

US10752598, Example 14
CID 126482862
US11390631, Example 406
CID 126482445
US11390631, Example 335
CID 126482463
Methyl 2-bromo-5-morpholinothiazole-4-carboxylate
CID 126482676
US11390631, Example 272
CID 126483334
Ethyl 2-methyl-5-(methylamino)thiazole-4-carboxylate
CID 14616139
methyl 5-[(3R)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 89726179
Methyl 5-(3-methylpiperazin-1-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 89726180
methyl 5-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 89726366
Methyl 5-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 89726368
Methyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 117834216
methyl 5-[(3R)-3-ethylpiperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 117834413

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2S)-2-methylmorpholin-4-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-[(2S)-2-methylmorpholin-4-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate (CID 153025408) is ethyl 5-[(2S)-2-methylmorpholin-4-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(2S)-2-methylmorpholin-4-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(2S)-2-methylmorpholin-4-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(C(F)(F)F)sc1N1CCO[C@@H](C)C1.
What is the InChIKey of ethyl 5-[(2S)-2-methylmorpholin-4-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate?
The InChIKey is VCTGPEMFHQUHFY-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H15F3N2O3S/c1-3-19-10(18)8-9(17-4-5-20-7(2)6-17)21-11(16-8)12(13,14)15/h7H,3-6H2,1-2H3/t7-/m0/s1.
What are the key properties of ethyl 5-[(2S)-2-methylmorpholin-4-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate?
ethyl 5-[(2S)-2-methylmorpholin-4-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate has a molecular weight of 324.32 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2S)-2-methylmorpholin-4-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 153025408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).