[2-pyridin-3-yl-5-(1,1,1-trifluoropropan-2-yl)-1,3-thiazol-4-yl] trifluoromethanesulfonate

C12H8F6N2O3S2 — CID 58200565

IUPAC[2-pyridin-3-yl-5-(1,1,1-trifluoropropan-2-yl)-1,3-thiazol-4-yl] trifluoromethanesulfonate
SMILESCC(c1sc(-c2cccnc2)nc1OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H8F6N2O3S2/c1-6(11(13,14)15)8-9(23-25(21,22)12(16,17)18)20-10(24-8)7-3-2-4-19-5-7/h2-6H,1H3
InChIKeyZKSGPNOGEHAQPY-UHFFFAOYSA-N
MW406.33 g/mol
LogP4.10
Rot. Bonds4

About [2-pyridin-3-yl-5-(1,1,1-trifluoropropan-2-yl)-1,3-thiazol-4-yl] trifluoromethanesulfonate

[2-pyridin-3-yl-5-(1,1,1-trifluoropropan-2-yl)-1,3-thiazol-4-yl] trifluoromethanesulfonate (PubChem CID 58200565) has the molecular formula C12H8F6N2O3S2 and a molecular weight of 406.33 g/mol. Its IUPAC name is [2-pyridin-3-yl-5-(1,1,1-trifluoropropan-2-yl)-1,3-thiazol-4-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-pyridin-3-yl-5-(1,1,1-trifluoropropan-2-yl)-1,3-thiazol-4-yl] trifluoromethanesulfonate
PubChem CID58200565
Molecular FormulaC12H8F6N2O3S2
Molecular Weight406.33 g/mol
Exact Mass405.99
IUPAC Name[2-pyridin-3-yl-5-(1,1,1-trifluoropropan-2-yl)-1,3-thiazol-4-yl] trifluoromethanesulfonate
SMILESCC(c1sc(-c2cccnc2)nc1OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H8F6N2O3S2/c1-6(11(13,14)15)8-9(23-25(21,22)12(16,17)18)20-10(24-8)7-3-2-4-19-5-7/h2-6H,1H3
InChIKeyZKSGPNOGEHAQPY-UHFFFAOYSA-N
XLogP4.10
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.33
LogP ≤ 54.10
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 [2-pyridin-3-yl-5-(1,1,1-trifluoropropan-2-yl)-1,3-thiazol-4-yl] trifluoromethanesulfonate?
The IUPAC name of [2-pyridin-3-yl-5-(1,1,1-trifluoropropan-2-yl)-1,3-thiazol-4-yl] trifluoromethanesulfonate (CID 58200565) is [2-pyridin-3-yl-5-(1,1,1-trifluoropropan-2-yl)-1,3-thiazol-4-yl] trifluoromethanesulfonate.
What is the SMILES notation for [2-pyridin-3-yl-5-(1,1,1-trifluoropropan-2-yl)-1,3-thiazol-4-yl] trifluoromethanesulfonate?
The canonical SMILES for [2-pyridin-3-yl-5-(1,1,1-trifluoropropan-2-yl)-1,3-thiazol-4-yl] trifluoromethanesulfonate is CC(c1sc(-c2cccnc2)nc1OS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of [2-pyridin-3-yl-5-(1,1,1-trifluoropropan-2-yl)-1,3-thiazol-4-yl] trifluoromethanesulfonate?
The InChIKey is ZKSGPNOGEHAQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F6N2O3S2/c1-6(11(13,14)15)8-9(23-25(21,22)12(16,17)18)20-10(24-8)7-3-2-4-19-5-7/h2-6H,1H3.
What are the key properties of [2-pyridin-3-yl-5-(1,1,1-trifluoropropan-2-yl)-1,3-thiazol-4-yl] trifluoromethanesulfonate?
[2-pyridin-3-yl-5-(1,1,1-trifluoropropan-2-yl)-1,3-thiazol-4-yl] trifluoromethanesulfonate has a molecular weight of 406.33 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-pyridin-3-yl-5-(1,1,1-trifluoropropan-2-yl)-1,3-thiazol-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 58200565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).