(5-ethyl-2-pyridin-3-yl-1,3-thiazol-4-yl) trifluoromethanesulfonate

C11H9F3N2O3S2 — CID 58200641

IUPAC(5-ethyl-2-pyridin-3-yl-1,3-thiazol-4-yl) trifluoromethanesulfonate
SMILESCCc1sc(-c2cccnc2)nc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H9F3N2O3S2/c1-2-8-9(19-21(17,18)11(12,13)14)16-10(20-8)7-4-3-5-15-6-7/h3-6H,2H2,1H3
InChIKeyMVQMGQDJVIUQRG-UHFFFAOYSA-N
MW338.33 g/mol
LogP3.00
Rot. Bonds4

About (5-ethyl-2-pyridin-3-yl-1,3-thiazol-4-yl) trifluoromethanesulfonate

(5-ethyl-2-pyridin-3-yl-1,3-thiazol-4-yl) trifluoromethanesulfonate (PubChem CID 58200641) has the molecular formula C11H9F3N2O3S2 and a molecular weight of 338.33 g/mol. Its IUPAC name is (5-ethyl-2-pyridin-3-yl-1,3-thiazol-4-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(5-ethyl-2-pyridin-3-yl-1,3-thiazol-4-yl) trifluoromethanesulfonate
PubChem CID58200641
Molecular FormulaC11H9F3N2O3S2
Molecular Weight338.33 g/mol
Exact Mass338.00
IUPAC Name(5-ethyl-2-pyridin-3-yl-1,3-thiazol-4-yl) trifluoromethanesulfonate
SMILESCCc1sc(-c2cccnc2)nc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H9F3N2O3S2/c1-2-8-9(19-21(17,18)11(12,13)14)16-10(20-8)7-4-3-5-15-6-7/h3-6H,2H2,1H3
InChIKeyMVQMGQDJVIUQRG-UHFFFAOYSA-N
XLogP3.00
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-pyridin-3-yl-1,3-thiazol-4-yl) trifluoromethanesulfonate?
The IUPAC name of (5-ethyl-2-pyridin-3-yl-1,3-thiazol-4-yl) trifluoromethanesulfonate (CID 58200641) is (5-ethyl-2-pyridin-3-yl-1,3-thiazol-4-yl) trifluoromethanesulfonate.
What is the SMILES notation for (5-ethyl-2-pyridin-3-yl-1,3-thiazol-4-yl) trifluoromethanesulfonate?
The canonical SMILES for (5-ethyl-2-pyridin-3-yl-1,3-thiazol-4-yl) trifluoromethanesulfonate is CCc1sc(-c2cccnc2)nc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (5-ethyl-2-pyridin-3-yl-1,3-thiazol-4-yl) trifluoromethanesulfonate?
The InChIKey is MVQMGQDJVIUQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O3S2/c1-2-8-9(19-21(17,18)11(12,13)14)16-10(20-8)7-4-3-5-15-6-7/h3-6H,2H2,1H3.
What are the key properties of (5-ethyl-2-pyridin-3-yl-1,3-thiazol-4-yl) trifluoromethanesulfonate?
(5-ethyl-2-pyridin-3-yl-1,3-thiazol-4-yl) trifluoromethanesulfonate has a molecular weight of 338.33 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethyl-2-pyridin-3-yl-1,3-thiazol-4-yl) trifluoromethanesulfonate is sourced from PubChem (CID 58200641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).