1-({7-[2-(5-Amino-1,2,4-thiadiazol-3-yl)(methoxyimino)acetamido]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl}methyl)imidazo[1,2-b]pyridazin-1-ium

HCID 2640

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Basic information

Standard SMILES: CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C[n+]3ccn4ncccc43)CSC12)c1nsc(N)n1
InChIKey: QDUIJCOKQCCXQY-UHFFFAOYSA-O
Molecular formula: C19H18N9O5S2+
Average molar mass: 516.5 g/mol
Monoisotopic mass: 516.08723206

Names & identifiers

Preferred name: 1-({7-[2-(5-Amino-1,2,4-thiadiazol-3-yl)(methoxyimino)acetamido]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl}methyl)imidazo[1,2-b]pyridazin-1-ium
IUPAC: 7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-(imidazo[1,2-b]pyridazin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Names & synonyms

DTXSID508612241-({7-[2-(5-Amino-1,2,4-thiadiazol-3-yl)(methoxyimino)acetamido]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl}methyl)imidazo[1,2-b]pyridazin-1-ium1-({7-[2-(5-Amino-1,2,4-thiadiazol-3-yl)-2-(methoxyimino)acetamido]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl}methyl)imidazo[1,2-b]pyridazin-1-ium

Database identifiers

PubChem CID: 2640
DTXSID: DTXSID50861224

Properties

Computed structural properties

XLogP: -1.1
Topological polar surface area: 235 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 12
Rotatable bonds: 7
Heavy atoms: 35
Formal charge: 1
Complexity: 965

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