2,2-dimethyl-3-[2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]ethylsulfonyl]propanoic acid;2,2,2-trifluoroacetate

C16H18F3N3O6S2 — CID 165054087

IUPAC2,2-dimethyl-3-[2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]ethylsulfonyl]propanoic acid;2,2,2-trifluoroacetate
SMILESCC(C)(CS(=O)(=O)CC[n+]1ccc(-c2nccs2)cn1)C(=O)O.O=C([O-])C(F)(F)F
InChIInChI=1S/C14H17N3O4S2.C2HF3O2/c1-14(2,13(18)19)10-23(20,21)8-6-17-5-3-11(9-16-17)12-15-4-7-22-12;3-2(4,5)1(6)7/h3-5,7,9H,6,8,10H2,1-2H3;(H,6,7)
InChIKeyLXHBEZGZQADMFD-UHFFFAOYSA-N
MW469.46 g/mol
LogP0.32
Rot. Bonds7

About 2,2-dimethyl-3-[2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]ethylsulfonyl]propanoic acid;2,2,2-trifluoroacetate

2,2-dimethyl-3-[2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]ethylsulfonyl]propanoic acid;2,2,2-trifluoroacetate (PubChem CID 165054087) has the molecular formula C16H18F3N3O6S2 and a molecular weight of 469.46 g/mol. Its IUPAC name is 2,2-dimethyl-3-[2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]ethylsulfonyl]propanoic acid;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2,2-dimethyl-3-[2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]ethylsulfonyl]propanoic acid;2,2,2-trifluoroacetate
PubChem CID165054087
Molecular FormulaC16H18F3N3O6S2
Molecular Weight469.46 g/mol
Exact Mass469.06
IUPAC Name2,2-dimethyl-3-[2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]ethylsulfonyl]propanoic acid;2,2,2-trifluoroacetate
SMILESCC(C)(CS(=O)(=O)CC[n+]1ccc(-c2nccs2)cn1)C(=O)O.O=C([O-])C(F)(F)F
InChIInChI=1S/C14H17N3O4S2.C2HF3O2/c1-14(2,13(18)19)10-23(20,21)8-6-17-5-3-11(9-16-17)12-15-4-7-22-12;3-2(4,5)1(6)7/h3-5,7,9H,6,8,10H2,1-2H3;(H,6,7)
InChIKeyLXHBEZGZQADMFD-UHFFFAOYSA-N
XLogP0.32
TPSA141.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.46
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 2,2-dimethyl-3-[2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]ethylsulfonyl]propanoic acid;2,2,2-trifluoroacetate?
The IUPAC name of 2,2-dimethyl-3-[2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]ethylsulfonyl]propanoic acid;2,2,2-trifluoroacetate (CID 165054087) is 2,2-dimethyl-3-[2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]ethylsulfonyl]propanoic acid;2,2,2-trifluoroacetate.
What is the SMILES notation for 2,2-dimethyl-3-[2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]ethylsulfonyl]propanoic acid;2,2,2-trifluoroacetate?
The canonical SMILES for 2,2-dimethyl-3-[2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]ethylsulfonyl]propanoic acid;2,2,2-trifluoroacetate is CC(C)(CS(=O)(=O)CC[n+]1ccc(-c2nccs2)cn1)C(=O)O.O=C([O-])C(F)(F)F.
What is the InChIKey of 2,2-dimethyl-3-[2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]ethylsulfonyl]propanoic acid;2,2,2-trifluoroacetate?
The InChIKey is LXHBEZGZQADMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4S2.C2HF3O2/c1-14(2,13(18)19)10-23(20,21)8-6-17-5-3-11(9-16-17)12-15-4-7-22-12;3-2(4,5)1(6)7/h3-5,7,9H,6,8,10H2,1-2H3;(H,6,7).
What are the key properties of 2,2-dimethyl-3-[2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]ethylsulfonyl]propanoic acid;2,2,2-trifluoroacetate?
2,2-dimethyl-3-[2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]ethylsulfonyl]propanoic acid;2,2,2-trifluoroacetate has a molecular weight of 469.46 g/mol, XLogP of 0.32, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]ethylsulfonyl]propanoic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 165054087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).