2-[2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]ethylsulfonylamino]acetic acid;2,2,2-trifluoroacetate

C13H13F3N4O6S2 — CID 154685087

IUPAC2-[2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]ethylsulfonylamino]acetic acid;2,2,2-trifluoroacetate
SMILESO=C(O)CNS(=O)(=O)CC[n+]1ccc(-c2nccs2)cn1.O=C([O-])C(F)(F)F
InChIInChI=1S/C11H12N4O4S2.C2HF3O2/c16-10(17)8-14-21(18,19)6-4-15-3-1-9(7-13-15)11-12-2-5-20-11;3-2(4,5)1(6)7/h1-3,5,7,14H,4,6,8H2;(H,6,7)
InChIKeyMEARWSJKGDPXQV-UHFFFAOYSA-N
MW442.40 g/mol
LogP-1.20
Rot. Bonds7

About 2-[2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]ethylsulfonylamino]acetic acid;2,2,2-trifluoroacetate

2-[2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]ethylsulfonylamino]acetic acid;2,2,2-trifluoroacetate (PubChem CID 154685087) has the molecular formula C13H13F3N4O6S2 and a molecular weight of 442.40 g/mol. Its IUPAC name is 2-[2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]ethylsulfonylamino]acetic acid;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-[2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]ethylsulfonylamino]acetic acid;2,2,2-trifluoroacetate
PubChem CID154685087
Molecular FormulaC13H13F3N4O6S2
Molecular Weight442.40 g/mol
Exact Mass442.02
IUPAC Name2-[2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]ethylsulfonylamino]acetic acid;2,2,2-trifluoroacetate
SMILESO=C(O)CNS(=O)(=O)CC[n+]1ccc(-c2nccs2)cn1.O=C([O-])C(F)(F)F
InChIInChI=1S/C11H12N4O4S2.C2HF3O2/c16-10(17)8-14-21(18,19)6-4-15-3-1-9(7-13-15)11-12-2-5-20-11;3-2(4,5)1(6)7/h1-3,5,7,14H,4,6,8H2;(H,6,7)
InChIKeyMEARWSJKGDPXQV-UHFFFAOYSA-N
XLogP-1.20
TPSA153.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.40
LogP ≤ 5-1.20
H-Bond Donors ≤ 52
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-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]ethylsulfonylamino]acetic acid;2,2,2-trifluoroacetate?
The IUPAC name of 2-[2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]ethylsulfonylamino]acetic acid;2,2,2-trifluoroacetate (CID 154685087) is 2-[2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]ethylsulfonylamino]acetic acid;2,2,2-trifluoroacetate.
What is the SMILES notation for 2-[2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]ethylsulfonylamino]acetic acid;2,2,2-trifluoroacetate?
The canonical SMILES for 2-[2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]ethylsulfonylamino]acetic acid;2,2,2-trifluoroacetate is O=C(O)CNS(=O)(=O)CC[n+]1ccc(-c2nccs2)cn1.O=C([O-])C(F)(F)F.
What is the InChIKey of 2-[2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]ethylsulfonylamino]acetic acid;2,2,2-trifluoroacetate?
The InChIKey is MEARWSJKGDPXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O4S2.C2HF3O2/c16-10(17)8-14-21(18,19)6-4-15-3-1-9(7-13-15)11-12-2-5-20-11;3-2(4,5)1(6)7/h1-3,5,7,14H,4,6,8H2;(H,6,7).
What are the key properties of 2-[2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]ethylsulfonylamino]acetic acid;2,2,2-trifluoroacetate?
2-[2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]ethylsulfonylamino]acetic acid;2,2,2-trifluoroacetate has a molecular weight of 442.40 g/mol, XLogP of -1.20, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]ethylsulfonylamino]acetic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 154685087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).