ethane;ethyl 5-(3-methylmorpholin-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate

C14H21F3N2O3S — CID 142552761

IUPACethane;ethyl 5-(3-methylmorpholin-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
SMILESCC.CCOC(=O)c1nc(C(F)(F)F)sc1N1CCOCC1C
InChIInChI=1S/C12H15F3N2O3S.C2H6/c1-3-20-10(18)8-9(17-4-5-19-6-7(17)2)21-11(16-8)12(13,14)15;1-2/h7H,3-6H2,1-2H3;1-2H3
InChIKeyLLYGBNYXEGWPQQ-UHFFFAOYSA-N
MW354.39 g/mol
LogP3.59
Rot. Bonds3

About ethane;ethyl 5-(3-methylmorpholin-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate

ethane;ethyl 5-(3-methylmorpholin-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate (PubChem CID 142552761) has the molecular formula C14H21F3N2O3S and a molecular weight of 354.39 g/mol. Its IUPAC name is ethane;ethyl 5-(3-methylmorpholin-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 5-(3-methylmorpholin-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
PubChem CID142552761
Molecular FormulaC14H21F3N2O3S
Molecular Weight354.39 g/mol
Exact Mass354.12
IUPAC Nameethane;ethyl 5-(3-methylmorpholin-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
SMILESCC.CCOC(=O)c1nc(C(F)(F)F)sc1N1CCOCC1C
InChIInChI=1S/C12H15F3N2O3S.C2H6/c1-3-20-10(18)8-9(17-4-5-19-6-7(17)2)21-11(16-8)12(13,14)15;1-2/h7H,3-6H2,1-2H3;1-2H3
InChIKeyLLYGBNYXEGWPQQ-UHFFFAOYSA-N
XLogP3.59
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethane;ethyl 5-(3-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 ethane;ethyl 5-(3-methylmorpholin-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethane;ethyl 5-(3-methylmorpholin-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate (CID 142552761) is ethane;ethyl 5-(3-methylmorpholin-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethane;ethyl 5-(3-methylmorpholin-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethane;ethyl 5-(3-methylmorpholin-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate is CC.CCOC(=O)c1nc(C(F)(F)F)sc1N1CCOCC1C.
What is the InChIKey of ethane;ethyl 5-(3-methylmorpholin-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate?
The InChIKey is LLYGBNYXEGWPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O3S.C2H6/c1-3-20-10(18)8-9(17-4-5-19-6-7(17)2)21-11(16-8)12(13,14)15;1-2/h7H,3-6H2,1-2H3;1-2H3.
What are the key properties of ethane;ethyl 5-(3-methylmorpholin-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate?
ethane;ethyl 5-(3-methylmorpholin-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate has a molecular weight of 354.39 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 5-(3-methylmorpholin-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 142552761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).