5-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid

C8H9F3N2O3S — CID 106430025

IUPAC5-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(CNCCSC(F)(F)F)on1
InChIInChI=1S/C8H9F3N2O3S/c9-8(10,11)17-2-1-12-4-5-3-6(7(14)15)13-16-5/h3,12H,1-2,4H2,(H,14,15)
InChIKeyDSKVUOBSPVMLQW-UHFFFAOYSA-N
MW270.23 g/mol
LogP1.72
Rot. Bonds6

About 5-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid

5-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid (PubChem CID 106430025) has the molecular formula C8H9F3N2O3S and a molecular weight of 270.23 g/mol. Its IUPAC name is 5-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid
PubChem CID106430025
Molecular FormulaC8H9F3N2O3S
Molecular Weight270.23 g/mol
Exact Mass270.03
IUPAC Name5-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(CNCCSC(F)(F)F)on1
InChIInChI=1S/C8H9F3N2O3S/c9-8(10,11)17-2-1-12-4-5-3-6(7(14)15)13-16-5/h3,12H,1-2,4H2,(H,14,15)
InChIKeyDSKVUOBSPVMLQW-UHFFFAOYSA-N
XLogP1.72
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.23
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid (CID 106430025) is 5-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid is O=C(O)c1cc(CNCCSC(F)(F)F)on1.
What is the InChIKey of 5-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is DSKVUOBSPVMLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O3S/c9-8(10,11)17-2-1-12-4-5-3-6(7(14)15)13-16-5/h3,12H,1-2,4H2,(H,14,15).
What are the key properties of 5-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid?
5-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 270.23 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 106430025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).