5-[methyl-[2-(2-oxoethoxy)ethyl]amino]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid

C10H11F3N2O4S — CID 167159256

IUPAC5-[methyl-[2-(2-oxoethoxy)ethyl]amino]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid
SMILESCN(CCOCC=O)c1sc(C(F)(F)F)nc1C(=O)O
InChIInChI=1S/C10H11F3N2O4S/c1-15(2-4-19-5-3-16)7-6(8(17)18)14-9(20-7)10(11,12)13/h3H,2,4-5H2,1H3,(H,17,18)
InChIKeyOLNZXDYCAXZCCN-UHFFFAOYSA-N
MW312.27 g/mol
LogP1.51
Rot. Bonds7

About 5-[methyl-[2-(2-oxoethoxy)ethyl]amino]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid

5-[methyl-[2-(2-oxoethoxy)ethyl]amino]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 167159256) has the molecular formula C10H11F3N2O4S and a molecular weight of 312.27 g/mol. Its IUPAC name is 5-[methyl-[2-(2-oxoethoxy)ethyl]amino]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[methyl-[2-(2-oxoethoxy)ethyl]amino]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid
PubChem CID167159256
Molecular FormulaC10H11F3N2O4S
Molecular Weight312.27 g/mol
Exact Mass312.04
IUPAC Name5-[methyl-[2-(2-oxoethoxy)ethyl]amino]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid
SMILESCN(CCOCC=O)c1sc(C(F)(F)F)nc1C(=O)O
InChIInChI=1S/C10H11F3N2O4S/c1-15(2-4-19-5-3-16)7-6(8(17)18)14-9(20-7)10(11,12)13/h3H,2,4-5H2,1H3,(H,17,18)
InChIKeyOLNZXDYCAXZCCN-UHFFFAOYSA-N
XLogP1.51
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.27
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

US10752598, Example 14
CID 126482862
US11390631, Example 406
CID 126482445
5-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid
CID 126482316
5-[2-(Methoxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid
CID 126482318
5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid
CID 126482411
5-(3-Oxo-4-morpholinyl)-2-(trifluoromethyl)-4-thiazolecarboxylic acid
CID 126482418
Ethyl 2-(1,1-difluoroethyl)-5-morpholin-4-yl-1,3-thiazole-4-carboxylate
CID 126482668
Ethyl 5-(3-methylmorpholin-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 134461662
Ethane;ethyl 5-(3-methylmorpholin-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 142552761
ethyl 5-[(2S)-2-methylmorpholin-4-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 153025408
Butyl 5-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 167423211
ethyl 5-[(3R)-3-methylmorpholin-4-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 173755519

Frequently Asked Questions

What is the IUPAC name of 5-[methyl-[2-(2-oxoethoxy)ethyl]amino]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-[methyl-[2-(2-oxoethoxy)ethyl]amino]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid (CID 167159256) is 5-[methyl-[2-(2-oxoethoxy)ethyl]amino]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[methyl-[2-(2-oxoethoxy)ethyl]amino]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[methyl-[2-(2-oxoethoxy)ethyl]amino]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid is CN(CCOCC=O)c1sc(C(F)(F)F)nc1C(=O)O.
What is the InChIKey of 5-[methyl-[2-(2-oxoethoxy)ethyl]amino]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is OLNZXDYCAXZCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O4S/c1-15(2-4-19-5-3-16)7-6(8(17)18)14-9(20-7)10(11,12)13/h3H,2,4-5H2,1H3,(H,17,18).
What are the key properties of 5-[methyl-[2-(2-oxoethoxy)ethyl]amino]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid?
5-[methyl-[2-(2-oxoethoxy)ethyl]amino]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 312.27 g/mol, XLogP of 1.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[methyl-[2-(2-oxoethoxy)ethyl]amino]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 167159256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).