[2-(1,3-thiazol-2-yl)quinazolin-8-yl] trifluoromethanesulfonate

C12H6F3N3O3S2 — CID 87281173

IUPAC[2-(1,3-thiazol-2-yl)quinazolin-8-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cccc2cnc(-c3nccs3)nc12)C(F)(F)F
InChIInChI=1S/C12H6F3N3O3S2/c13-12(14,15)23(19,20)21-8-3-1-2-7-6-17-10(18-9(7)8)11-16-4-5-22-11/h1-6H
InChIKeyNGPILJJJSWGJCF-UHFFFAOYSA-N
MW361.33 g/mol
LogP2.98
Rot. Bonds3

About [2-(1,3-thiazol-2-yl)quinazolin-8-yl] trifluoromethanesulfonate

[2-(1,3-thiazol-2-yl)quinazolin-8-yl] trifluoromethanesulfonate (PubChem CID 87281173) has the molecular formula C12H6F3N3O3S2 and a molecular weight of 361.33 g/mol. Its IUPAC name is [2-(1,3-thiazol-2-yl)quinazolin-8-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-(1,3-thiazol-2-yl)quinazolin-8-yl] trifluoromethanesulfonate
PubChem CID87281173
Molecular FormulaC12H6F3N3O3S2
Molecular Weight361.33 g/mol
Exact Mass360.98
IUPAC Name[2-(1,3-thiazol-2-yl)quinazolin-8-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cccc2cnc(-c3nccs3)nc12)C(F)(F)F
InChIInChI=1S/C12H6F3N3O3S2/c13-12(14,15)23(19,20)21-8-3-1-2-7-6-17-10(18-9(7)8)11-16-4-5-22-11/h1-6H
InChIKeyNGPILJJJSWGJCF-UHFFFAOYSA-N
XLogP2.98
TPSA82.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.33
LogP ≤ 52.98
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'}

Analyze [2-(1,3-thiazol-2-yl)quinazolin-8-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

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-thiazol-2-yl)quinazolin-8-yl] trifluoromethanesulfonate?
The IUPAC name of [2-(1,3-thiazol-2-yl)quinazolin-8-yl] trifluoromethanesulfonate (CID 87281173) is [2-(1,3-thiazol-2-yl)quinazolin-8-yl] trifluoromethanesulfonate.
What is the SMILES notation for [2-(1,3-thiazol-2-yl)quinazolin-8-yl] trifluoromethanesulfonate?
The canonical SMILES for [2-(1,3-thiazol-2-yl)quinazolin-8-yl] trifluoromethanesulfonate is O=S(=O)(Oc1cccc2cnc(-c3nccs3)nc12)C(F)(F)F.
What is the InChIKey of [2-(1,3-thiazol-2-yl)quinazolin-8-yl] trifluoromethanesulfonate?
The InChIKey is NGPILJJJSWGJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F3N3O3S2/c13-12(14,15)23(19,20)21-8-3-1-2-7-6-17-10(18-9(7)8)11-16-4-5-22-11/h1-6H.
What are the key properties of [2-(1,3-thiazol-2-yl)quinazolin-8-yl] trifluoromethanesulfonate?
[2-(1,3-thiazol-2-yl)quinazolin-8-yl] trifluoromethanesulfonate has a molecular weight of 361.33 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-thiazol-2-yl)quinazolin-8-yl] trifluoromethanesulfonate is sourced from PubChem (CID 87281173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).