5-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid

C9H7F3N2O4S — CID 126482418

IUPAC5-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1nc(C(F)(F)F)sc1N1CCOCC1=O
InChIInChI=1S/C9H7F3N2O4S/c10-9(11,12)8-13-5(7(16)17)6(19-8)14-1-2-18-3-4(14)15/h1-3H2,(H,16,17)
InChIKeyFXKVFYLCZMXFHQ-UHFFFAOYSA-N
MW296.23 g/mol
LogP1.22
Rot. Bonds2

About 5-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid

5-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 126482418) has the molecular formula C9H7F3N2O4S and a molecular weight of 296.23 g/mol. Its IUPAC name is 5-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid
PubChem CID126482418
Molecular FormulaC9H7F3N2O4S
Molecular Weight296.23 g/mol
Exact Mass296.01
IUPAC Name5-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1nc(C(F)(F)F)sc1N1CCOCC1=O
InChIInChI=1S/C9H7F3N2O4S/c10-9(11,12)8-13-5(7(16)17)6(19-8)14-1-2-18-3-4(14)15/h1-3H2,(H,16,17)
InChIKeyFXKVFYLCZMXFHQ-UHFFFAOYSA-N
XLogP1.22
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.23
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

US10752598, Example 14
CID 126482862
US11390631, Example 406
CID 126482445
5-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid
CID 121410057
5-[3-Methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid
CID 121410059
(R)-5-(4-(tert-butoxycarbonyl)-3-ethylpiperazin-1-yl)-2-(trifluoromethyl)thiazole-4-carboxylic acid
CID 121410080
5-[3-Ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid
CID 121410081
Ethyl 5-(3-methylmorpholin-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 134461662
methyl 5-[(3S)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 135305172
Methyl 5-[3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 135305175
5-[(3S)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid
CID 135305181
5-[3-(Hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid
CID 135305182
(2R)-4-[4-methoxycarbonyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazine-1-carboxylic acid
CID 141444252

Frequently Asked Questions

What is the IUPAC name of 5-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid (CID 126482418) is 5-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid is O=C(O)c1nc(C(F)(F)F)sc1N1CCOCC1=O.
What is the InChIKey of 5-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is FXKVFYLCZMXFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N2O4S/c10-9(11,12)8-13-5(7(16)17)6(19-8)14-1-2-18-3-4(14)15/h1-3H2,(H,16,17).
What are the key properties of 5-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid?
5-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 296.23 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 126482418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).