2-[[2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]acetyl]amino]acetic acid

C11H11N4O3S+ — CID 164732701

IUPAC2-[[2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C[n+]1ccc(-c2nccs2)cn1
InChIInChI=1S/C11H10N4O3S/c16-9(13-6-10(17)18)7-15-3-1-8(5-14-15)11-12-2-4-19-11/h1-5H,6-7H2,(H-,13,16,17,18)/p+1
InChIKeyISSJASGUEYQPED-UHFFFAOYSA-O
MW279.30 g/mol
LogP-0.31
Rot. Bonds5

About 2-[[2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]acetyl]amino]acetic acid

2-[[2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]acetyl]amino]acetic acid (PubChem CID 164732701) has the molecular formula C11H11N4O3S+ and a molecular weight of 279.30 g/mol. Its IUPAC name is 2-[[2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]acetyl]amino]acetic acid
PubChem CID164732701
Molecular FormulaC11H11N4O3S+
Molecular Weight279.30 g/mol
Exact Mass279.05
IUPAC Name2-[[2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C[n+]1ccc(-c2nccs2)cn1
InChIInChI=1S/C11H10N4O3S/c16-9(13-6-10(17)18)7-15-3-1-8(5-14-15)11-12-2-4-19-11/h1-5H,6-7H2,(H-,13,16,17,18)/p+1
InChIKeyISSJASGUEYQPED-UHFFFAOYSA-O
XLogP-0.31
TPSA96.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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
methyl 2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]acetate
CID 156626139
2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)-N-(1,3-thiazol-2-yl)acetamide
CID 164745559
2-[4-(1,3-thiazol-2-yl)pyridin-1-ium-1-yl]acetic acid
CID 154673712
N-[5-(1,3-thiazol-2-yl)-2-pyridinyl]propanamide
CID 123161282
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
2-amino-N-[2-oxo-2-[4-(1,3-thiazol-2-yl)anilino]ethyl]acetamide
CID 60926946
2-[(2-phenoxyacetyl)amino]-N-[4-(1,3-thiazol-2-yl)phenyl]acetamide
CID 27701577
8-(hydroxyamino)-8-oxooctanoic acid;2-phenyl-1,3-thiazole
CID 87483734
2-amino-N-[2-oxo-2-[3-(1,3-thiazol-2-yl)anilino]ethyl]acetamide
CID 60928490
1-[[2-[4-(1,2,4-thiadiazol-3-yl)pyridazin-1-ium-1-yl]acetyl]amino]cyclopropane-1-carboxylic acid
CID 164732693
2-[4-(1,3-thiazol-2-yl)phenyl]-1,3-thiazole
CID 901538

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]acetyl]amino]acetic acid (CID 164732701) is 2-[[2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]acetyl]amino]acetic acid is O=C(O)CNC(=O)C[n+]1ccc(-c2nccs2)cn1.
What is the InChIKey of 2-[[2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]acetyl]amino]acetic acid?
The InChIKey is ISSJASGUEYQPED-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H10N4O3S/c16-9(13-6-10(17)18)7-15-3-1-8(5-14-15)11-12-2-4-19-11/h1-5H,6-7H2,(H-,13,16,17,18)/p+1.
What are the key properties of 2-[[2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]acetyl]amino]acetic acid?
2-[[2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]acetyl]amino]acetic acid has a molecular weight of 279.30 g/mol, XLogP of -0.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 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]acetyl]amino]acetic acid is sourced from PubChem (CID 164732701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).