5-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid

C8H9F3N2O4S — CID 106432288

IUPAC5-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)C1=NOC(C(=O)NCCSC(F)(F)F)C1
InChIInChI=1S/C8H9F3N2O4S/c9-8(10,11)18-2-1-12-6(14)5-3-4(7(15)16)13-17-5/h5H,1-3H2,(H,12,14)(H,15,16)
InChIKeyMTGNAKICNAAMFI-UHFFFAOYSA-N
MW286.23 g/mol
LogP0.59
Rot. Bonds5

About 5-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid

5-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid (PubChem CID 106432288) has the molecular formula C8H9F3N2O4S and a molecular weight of 286.23 g/mol. Its IUPAC name is 5-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
PubChem CID106432288
Molecular FormulaC8H9F3N2O4S
Molecular Weight286.23 g/mol
Exact Mass286.02
IUPAC Name5-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)C1=NOC(C(=O)NCCSC(F)(F)F)C1
InChIInChI=1S/C8H9F3N2O4S/c9-8(10,11)18-2-1-12-6(14)5-3-4(7(15)16)13-17-5/h5H,1-3H2,(H,12,14)(H,15,16)
InChIKeyMTGNAKICNAAMFI-UHFFFAOYSA-N
XLogP0.59
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.23
LogP ≤ 50.59
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)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid (CID 106432288) is 5-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid is O=C(O)C1=NOC(C(=O)NCCSC(F)(F)F)C1.
What is the InChIKey of 5-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The InChIKey is MTGNAKICNAAMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O4S/c9-8(10,11)18-2-1-12-6(14)5-3-4(7(15)16)13-17-5/h5H,1-3H2,(H,12,14)(H,15,16).
What are the key properties of 5-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
5-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid has a molecular weight of 286.23 g/mol, XLogP of 0.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 106432288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).