2,2-dimethyl-4-oxo-6-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]hexanoic acid;2,2,2-trifluoroacetate

C17H18F3N3O5S — CID 164961157

IUPAC2,2-dimethyl-4-oxo-6-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]hexanoic acid;2,2,2-trifluoroacetate
SMILESCC(C)(CC(=O)CC[n+]1ccc(-c2nccs2)cn1)C(=O)O.O=C([O-])C(F)(F)F
InChIInChI=1S/C15H17N3O3S.C2HF3O2/c1-15(2,14(20)21)9-12(19)4-7-18-6-3-11(10-17-18)13-16-5-8-22-13;3-2(4,5)1(6)7/h3,5-6,8,10H,4,7,9H2,1-2H3;(H,6,7)
InChIKeyXXIYBLOBQQEYMD-UHFFFAOYSA-N
MW433.41 g/mol
LogP1.25
Rot. Bonds7

About 2,2-dimethyl-4-oxo-6-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]hexanoic acid;2,2,2-trifluoroacetate

2,2-dimethyl-4-oxo-6-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]hexanoic acid;2,2,2-trifluoroacetate (PubChem CID 164961157) has the molecular formula C17H18F3N3O5S and a molecular weight of 433.41 g/mol. Its IUPAC name is 2,2-dimethyl-4-oxo-6-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]hexanoic acid;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2,2-dimethyl-4-oxo-6-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]hexanoic acid;2,2,2-trifluoroacetate
PubChem CID164961157
Molecular FormulaC17H18F3N3O5S
Molecular Weight433.41 g/mol
Exact Mass433.09
IUPAC Name2,2-dimethyl-4-oxo-6-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]hexanoic acid;2,2,2-trifluoroacetate
SMILESCC(C)(CC(=O)CC[n+]1ccc(-c2nccs2)cn1)C(=O)O.O=C([O-])C(F)(F)F
InChIInChI=1S/C15H17N3O3S.C2HF3O2/c1-15(2,14(20)21)9-12(19)4-7-18-6-3-11(10-17-18)13-16-5-8-22-13;3-2(4,5)1(6)7/h3,5-6,8,10H,4,7,9H2,1-2H3;(H,6,7)
InChIKeyXXIYBLOBQQEYMD-UHFFFAOYSA-N
XLogP1.25
TPSA124.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.41
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid
CID 139555007
3-(4-pyrazin-2-ylpyridazin-1-ium-1-yl)propanoic acid;2,2,2-trifluoroacetate
CID 137499781
2,2,2-trifluoroacetate;3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]pyridazin-1-ium-1-yl]propanoic acid
CID 159289886
methyl 2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]acetate
CID 156626139
2,2,2-trifluoroacetate;3-[4-[2-(trifluoromethyl)-4-pyridinyl]pyridazin-1-ium-1-yl]propanoic acid
CID 161344634
3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 160864555
3-[4-(1,2-oxazol-3-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate
CID 159463538
2-[[2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]acetyl]amino]acetic acid
CID 164732701
3-[4-(1,2,4-benzotriazin-3-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate
CID 154673322
2-[2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)ethylsulfonylamino]acetic acid;2,2,2-trifluoroacetate
CID 154679377
3-[4-(2-pyrimidin-2-ylethylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate
CID 163691130
methyl 2,2,2-trifluoroacetate;3-[4-(6-oxo-1H-pyrimidin-2-yl)pyridazin-1-ium-1-yl]propanoic acid
CID 142529998

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-oxo-6-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]hexanoic acid;2,2,2-trifluoroacetate?
The IUPAC name of 2,2-dimethyl-4-oxo-6-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]hexanoic acid;2,2,2-trifluoroacetate (CID 164961157) is 2,2-dimethyl-4-oxo-6-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]hexanoic acid;2,2,2-trifluoroacetate.
What is the SMILES notation for 2,2-dimethyl-4-oxo-6-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]hexanoic acid;2,2,2-trifluoroacetate?
The canonical SMILES for 2,2-dimethyl-4-oxo-6-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]hexanoic acid;2,2,2-trifluoroacetate is CC(C)(CC(=O)CC[n+]1ccc(-c2nccs2)cn1)C(=O)O.O=C([O-])C(F)(F)F.
What is the InChIKey of 2,2-dimethyl-4-oxo-6-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]hexanoic acid;2,2,2-trifluoroacetate?
The InChIKey is XXIYBLOBQQEYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S.C2HF3O2/c1-15(2,14(20)21)9-12(19)4-7-18-6-3-11(10-17-18)13-16-5-8-22-13;3-2(4,5)1(6)7/h3,5-6,8,10H,4,7,9H2,1-2H3;(H,6,7).
What are the key properties of 2,2-dimethyl-4-oxo-6-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]hexanoic acid;2,2,2-trifluoroacetate?
2,2-dimethyl-4-oxo-6-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]hexanoic acid;2,2,2-trifluoroacetate has a molecular weight of 433.41 g/mol, XLogP of 1.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-oxo-6-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]hexanoic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 164961157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).