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

C11H9F3N2O3S2 — CID 86680765

IUPAC(5-ethyl-2-pyridin-2-yl-1,3-thiazol-4-yl) trifluoromethanesulfonate
SMILESCCc1sc(-c2ccccn2)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)7-5-3-4-6-15-7/h3-6H,2H2,1H3
InChIKeyXQJGFPWZFHGDIP-UHFFFAOYSA-N
MW338.33 g/mol
LogP3.00
Rot. Bonds4

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

(5-ethyl-2-pyridin-2-yl-1,3-thiazol-4-yl) trifluoromethanesulfonate (PubChem CID 86680765) has the molecular formula C11H9F3N2O3S2 and a molecular weight of 338.33 g/mol. Its IUPAC name is (5-ethyl-2-pyridin-2-yl-1,3-thiazol-4-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(5-ethyl-2-pyridin-2-yl-1,3-thiazol-4-yl) trifluoromethanesulfonate
PubChem CID86680765
Molecular FormulaC11H9F3N2O3S2
Molecular Weight338.33 g/mol
Exact Mass338.00
IUPAC Name(5-ethyl-2-pyridin-2-yl-1,3-thiazol-4-yl) trifluoromethanesulfonate
SMILESCCc1sc(-c2ccccn2)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)7-5-3-4-6-15-7/h3-6H,2H2,1H3
InChIKeyXQJGFPWZFHGDIP-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyridine-3-sulfonamide
CID 3239290
5-Methyl-2-(2-pyridinyl)-1,3-thiazol-4-ol
CID 2763638
2-(4-Methyl-2-thiazolyl)pyridine
CID 21259157
(1E,4E,6E)-1-[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]-7-pyridin-2-ylhepta-1,4,6-trien-3-one
CID 137650619
(1E,4E,6E)-7-[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]-1-pyridin-2-ylhepta-1,4,6-trien-3-one
CID 137652863
Ethyl pyridinylthiazole
CID 59259259
5-Fluoro-2-propan-2-yl-4-pyridin-2-yl-1,3-thiazole
CID 57576521
Trifluoro-methanesulfonic acid 5-methyl-2-pyridin-2-yl-thiazol-4-yl ester
CID 58200452
Trifluoro-methanesulfonic acid 5-methyl-2-pyridin-4-yl-thiazol-4-yl ester
CID 58200464
Trifluoro-methanesulfonic acid 2-pyridin-3-yl-5-(2,2,2-trifluoro-1-methyl-ethyl)-thiazol-4-yl ester
CID 58200565
5-Methyl-2-(pyridin-3-yl)thiazol-4-yl trifluoromethanesulfonate
CID 58200619
Trifluoro-methanesulfonic acid 5-ethyl-2-pyridin-3-yl-thiazol-4-yl ester
CID 58200641

Frequently Asked Questions

What is the IUPAC name of (5-ethyl-2-pyridin-2-yl-1,3-thiazol-4-yl) trifluoromethanesulfonate?
The IUPAC name of (5-ethyl-2-pyridin-2-yl-1,3-thiazol-4-yl) trifluoromethanesulfonate (CID 86680765) is (5-ethyl-2-pyridin-2-yl-1,3-thiazol-4-yl) trifluoromethanesulfonate.
What is the SMILES notation for (5-ethyl-2-pyridin-2-yl-1,3-thiazol-4-yl) trifluoromethanesulfonate?
The canonical SMILES for (5-ethyl-2-pyridin-2-yl-1,3-thiazol-4-yl) trifluoromethanesulfonate is CCc1sc(-c2ccccn2)nc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (5-ethyl-2-pyridin-2-yl-1,3-thiazol-4-yl) trifluoromethanesulfonate?
The InChIKey is XQJGFPWZFHGDIP-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)7-5-3-4-6-15-7/h3-6H,2H2,1H3.
What are the key properties of (5-ethyl-2-pyridin-2-yl-1,3-thiazol-4-yl) trifluoromethanesulfonate?
(5-ethyl-2-pyridin-2-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-2-yl-1,3-thiazol-4-yl) trifluoromethanesulfonate is sourced from PubChem (CID 86680765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).