[5-ethyl-2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl] trifluoromethanesulfonate

C10H9F3N2O4S2 — CID 86680782

IUPAC[5-ethyl-2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl] trifluoromethanesulfonate
SMILESCCc1sc(-c2cc(C)on2)nc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H9F3N2O4S2/c1-3-7-8(19-21(16,17)10(11,12)13)14-9(20-7)6-4-5(2)18-15-6/h4H,3H2,1-2H3
InChIKeyIPFQMUANWVUAHI-UHFFFAOYSA-N
MW342.32 g/mol
LogP2.90
Rot. Bonds4

About [5-ethyl-2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl] trifluoromethanesulfonate

[5-ethyl-2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl] trifluoromethanesulfonate (PubChem CID 86680782) has the molecular formula C10H9F3N2O4S2 and a molecular weight of 342.32 g/mol. Its IUPAC name is [5-ethyl-2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5-ethyl-2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl] trifluoromethanesulfonate
PubChem CID86680782
Molecular FormulaC10H9F3N2O4S2
Molecular Weight342.32 g/mol
Exact Mass342.00
IUPAC Name[5-ethyl-2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl] trifluoromethanesulfonate
SMILESCCc1sc(-c2cc(C)on2)nc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H9F3N2O4S2/c1-3-7-8(19-21(16,17)10(11,12)13)14-9(20-7)6-4-5(2)18-15-6/h4H,3H2,1-2H3
InChIKeyIPFQMUANWVUAHI-UHFFFAOYSA-N
XLogP2.90
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-ethyl-2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl] trifluoromethanesulfonate?
The IUPAC name of [5-ethyl-2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl] trifluoromethanesulfonate (CID 86680782) is [5-ethyl-2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl] trifluoromethanesulfonate.
What is the SMILES notation for [5-ethyl-2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl] trifluoromethanesulfonate?
The canonical SMILES for [5-ethyl-2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl] trifluoromethanesulfonate is CCc1sc(-c2cc(C)on2)nc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [5-ethyl-2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl] trifluoromethanesulfonate?
The InChIKey is IPFQMUANWVUAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2O4S2/c1-3-7-8(19-21(16,17)10(11,12)13)14-9(20-7)6-4-5(2)18-15-6/h4H,3H2,1-2H3.
What are the key properties of [5-ethyl-2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl] trifluoromethanesulfonate?
[5-ethyl-2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl] trifluoromethanesulfonate has a molecular weight of 342.32 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-ethyl-2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 86680782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).