2,2,2-trifluoroacetate;2,2,2-trifluoro-1-(2-pyridin-1-ium-4-yl-1,3-thiazol-5-yl)ethanone

C12H6F6N2O3S — CID 87480499

IUPAC2,2,2-trifluoroacetate;2,2,2-trifluoro-1-(2-pyridin-1-ium-4-yl-1,3-thiazol-5-yl)ethanone
SMILESO=C([O-])C(F)(F)F.O=C(c1cnc(-c2cc[nH+]cc2)s1)C(F)(F)F
InChIInChI=1S/C10H5F3N2OS.C2HF3O2/c11-10(12,13)8(16)7-5-15-9(17-7)6-1-3-14-4-2-6;3-2(4,5)1(6)7/h1-5H;(H,6,7)
InChIKeyNPRRBCTVMJZADQ-UHFFFAOYSA-N
MW372.25 g/mol
LogP1.67
Rot. Bonds2

About 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-(2-pyridin-1-ium-4-yl-1,3-thiazol-5-yl)ethanone

2,2,2-trifluoroacetate;2,2,2-trifluoro-1-(2-pyridin-1-ium-4-yl-1,3-thiazol-5-yl)ethanone (PubChem CID 87480499) has the molecular formula C12H6F6N2O3S and a molecular weight of 372.25 g/mol. Its IUPAC name is 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-(2-pyridin-1-ium-4-yl-1,3-thiazol-5-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoroacetate;2,2,2-trifluoro-1-(2-pyridin-1-ium-4-yl-1,3-thiazol-5-yl)ethanone
PubChem CID87480499
Molecular FormulaC12H6F6N2O3S
Molecular Weight372.25 g/mol
Exact Mass372.00
IUPAC Name2,2,2-trifluoroacetate;2,2,2-trifluoro-1-(2-pyridin-1-ium-4-yl-1,3-thiazol-5-yl)ethanone
SMILESO=C([O-])C(F)(F)F.O=C(c1cnc(-c2cc[nH+]cc2)s1)C(F)(F)F
InChIInChI=1S/C10H5F3N2OS.C2HF3O2/c11-10(12,13)8(16)7-5-15-9(17-7)6-1-3-14-4-2-6;3-2(4,5)1(6)7/h1-5H;(H,6,7)
InChIKeyNPRRBCTVMJZADQ-UHFFFAOYSA-N
XLogP1.67
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.25
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-(2-pyridin-1-ium-4-yl-1,3-thiazol-5-yl)ethanone 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 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-(2-pyridin-1-ium-4-yl-1,3-thiazol-5-yl)ethanone?
The IUPAC name of 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-(2-pyridin-1-ium-4-yl-1,3-thiazol-5-yl)ethanone (CID 87480499) is 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-(2-pyridin-1-ium-4-yl-1,3-thiazol-5-yl)ethanone.
What is the SMILES notation for 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-(2-pyridin-1-ium-4-yl-1,3-thiazol-5-yl)ethanone?
The canonical SMILES for 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-(2-pyridin-1-ium-4-yl-1,3-thiazol-5-yl)ethanone is O=C([O-])C(F)(F)F.O=C(c1cnc(-c2cc[nH+]cc2)s1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-(2-pyridin-1-ium-4-yl-1,3-thiazol-5-yl)ethanone?
The InChIKey is NPRRBCTVMJZADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F3N2OS.C2HF3O2/c11-10(12,13)8(16)7-5-15-9(17-7)6-1-3-14-4-2-6;3-2(4,5)1(6)7/h1-5H;(H,6,7).
What are the key properties of 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-(2-pyridin-1-ium-4-yl-1,3-thiazol-5-yl)ethanone?
2,2,2-trifluoroacetate;2,2,2-trifluoro-1-(2-pyridin-1-ium-4-yl-1,3-thiazol-5-yl)ethanone has a molecular weight of 372.25 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-(2-pyridin-1-ium-4-yl-1,3-thiazol-5-yl)ethanone is sourced from PubChem (CID 87480499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).