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

C10H7F3N2O3S2 — CID 58200464

IUPAC(5-methyl-2-pyridin-4-yl-1,3-thiazol-4-yl) trifluoromethanesulfonate
SMILESCc1sc(-c2ccncc2)nc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H7F3N2O3S2/c1-6-8(18-20(16,17)10(11,12)13)15-9(19-6)7-2-4-14-5-3-7/h2-5H,1H3
InChIKeyFMTFMPYIDQBIEX-UHFFFAOYSA-N
MW324.31 g/mol
LogP2.74
Rot. Bonds3

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

(5-methyl-2-pyridin-4-yl-1,3-thiazol-4-yl) trifluoromethanesulfonate (PubChem CID 58200464) has the molecular formula C10H7F3N2O3S2 and a molecular weight of 324.31 g/mol. Its IUPAC name is (5-methyl-2-pyridin-4-yl-1,3-thiazol-4-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(5-methyl-2-pyridin-4-yl-1,3-thiazol-4-yl) trifluoromethanesulfonate
PubChem CID58200464
Molecular FormulaC10H7F3N2O3S2
Molecular Weight324.31 g/mol
Exact Mass323.99
IUPAC Name(5-methyl-2-pyridin-4-yl-1,3-thiazol-4-yl) trifluoromethanesulfonate
SMILESCc1sc(-c2ccncc2)nc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H7F3N2O3S2/c1-6-8(18-20(16,17)10(11,12)13)15-9(19-6)7-2-4-14-5-3-7/h2-5H,1H3
InChIKeyFMTFMPYIDQBIEX-UHFFFAOYSA-N
XLogP2.74
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 52.74
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-methyl-2-pyridin-4-yl-1,3-thiazol-4-yl) trifluoromethanesulfonate?
The IUPAC name of (5-methyl-2-pyridin-4-yl-1,3-thiazol-4-yl) trifluoromethanesulfonate (CID 58200464) is (5-methyl-2-pyridin-4-yl-1,3-thiazol-4-yl) trifluoromethanesulfonate.
What is the SMILES notation for (5-methyl-2-pyridin-4-yl-1,3-thiazol-4-yl) trifluoromethanesulfonate?
The canonical SMILES for (5-methyl-2-pyridin-4-yl-1,3-thiazol-4-yl) trifluoromethanesulfonate is Cc1sc(-c2ccncc2)nc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (5-methyl-2-pyridin-4-yl-1,3-thiazol-4-yl) trifluoromethanesulfonate?
The InChIKey is FMTFMPYIDQBIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3N2O3S2/c1-6-8(18-20(16,17)10(11,12)13)15-9(19-6)7-2-4-14-5-3-7/h2-5H,1H3.
What are the key properties of (5-methyl-2-pyridin-4-yl-1,3-thiazol-4-yl) trifluoromethanesulfonate?
(5-methyl-2-pyridin-4-yl-1,3-thiazol-4-yl) trifluoromethanesulfonate has a molecular weight of 324.31 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-pyridin-4-yl-1,3-thiazol-4-yl) trifluoromethanesulfonate is sourced from PubChem (CID 58200464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).