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

C15H14F3N3O5S — CID 165040167

IUPAC4-oxo-6-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]hexanoic acid;2,2,2-trifluoroacetate
SMILESO=C(O)CCC(=O)CC[n+]1ccc(-c2nccs2)cn1.O=C([O-])C(F)(F)F
InChIInChI=1S/C13H13N3O3S.C2HF3O2/c17-11(1-2-12(18)19)4-7-16-6-3-10(9-15-16)13-14-5-8-20-13;3-2(4,5)1(6)7/h3,5-6,8-9H,1-2,4,7H2;(H,6,7)
InChIKeyJOOMRUVBWKNNGN-UHFFFAOYSA-N
MW405.35 g/mol
LogP0.62
Rot. Bonds7

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

4-oxo-6-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]hexanoic acid;2,2,2-trifluoroacetate (PubChem CID 165040167) has the molecular formula C15H14F3N3O5S and a molecular weight of 405.35 g/mol. Its IUPAC name is 4-oxo-6-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]hexanoic acid;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name4-oxo-6-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]hexanoic acid;2,2,2-trifluoroacetate
PubChem CID165040167
Molecular FormulaC15H14F3N3O5S
Molecular Weight405.35 g/mol
Exact Mass405.06
IUPAC Name4-oxo-6-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]hexanoic acid;2,2,2-trifluoroacetate
SMILESO=C(O)CCC(=O)CC[n+]1ccc(-c2nccs2)cn1.O=C([O-])C(F)(F)F
InChIInChI=1S/C13H13N3O3S.C2HF3O2/c17-11(1-2-12(18)19)4-7-16-6-3-10(9-15-16)13-14-5-8-20-13;3-2(4,5)1(6)7/h3,5-6,8-9H,1-2,4,7H2;(H,6,7)
InChIKeyJOOMRUVBWKNNGN-UHFFFAOYSA-N
XLogP0.62
TPSA124.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.35
LogP ≤ 50.62
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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Frequently Asked Questions

What is the IUPAC name of 4-oxo-6-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]hexanoic acid;2,2,2-trifluoroacetate?
The IUPAC name of 4-oxo-6-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]hexanoic acid;2,2,2-trifluoroacetate (CID 165040167) is 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 4-oxo-6-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]hexanoic acid;2,2,2-trifluoroacetate?
The canonical SMILES for 4-oxo-6-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]hexanoic acid;2,2,2-trifluoroacetate is O=C(O)CCC(=O)CC[n+]1ccc(-c2nccs2)cn1.O=C([O-])C(F)(F)F.
What is the InChIKey of 4-oxo-6-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]hexanoic acid;2,2,2-trifluoroacetate?
The InChIKey is JOOMRUVBWKNNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S.C2HF3O2/c17-11(1-2-12(18)19)4-7-16-6-3-10(9-15-16)13-14-5-8-20-13;3-2(4,5)1(6)7/h3,5-6,8-9H,1-2,4,7H2;(H,6,7).
What are the key properties of 4-oxo-6-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]hexanoic acid;2,2,2-trifluoroacetate?
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 405.35 g/mol, XLogP of 0.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 165040167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).