L 642946

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Basic information

CAS: 80730-81-0
Standard SMILES: O=C([O-])CSc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](Nc4cc[n+](Cc5ccccc5)cc4)[C@H]3SC2)s1.[Na+]
InChIKey: MYJKOJOAXNZQEL-IUFJOMBNSA-M
Molecular formula: C24H20N5NaO5S4
Average molar mass: 609.7 g/mol
Monoisotopic mass: 609.02449773

Overview

structure given in first source

Names & identifiers

Preferred name: L 642946
IUPAC: sodium (6R,7R)-7-[(1-benzylpyridin-1-ium-4-yl)amino]-3-[[5-(carboxylatomethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Names & synonyms

80730-81-0L 642946L-642946Pyridinium, 4-((2-carboxy-3-(((5-((carboxymethyl)thio)-1,3,4-thiadiazol-2-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-7-yl)amino)-1-(phenylmethyl)-, hydroxide, inner salt, monosodium salt, (6R-trans)-RefChem:151639sodium (6R,7R)-7-((1-benzylpyridin-1-ium-4-yl)amino)-3-(((5-((carboxylatomethyl)thio)-1,3,4-thiadiazol-2-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylateSodium;(6R,7R)-7-[(1-benzylpyridin-1-ium-4-yl)amino]-3-[[5-(carboxylatomethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylateCHEMBL344718DTXSID801001447Sodium (6R,7R)-7-[(1-benzylpyridin-1-ium-4-yl)amino]-3-[({5-[(carboxylatomethyl)sulfanyl]-1,3,4-thiadiazol-2-yl}sulfanyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylateSodium 7-[(1-benzylpyridin-1-ium-4-yl)amino]-3-[({5-[(carboxylatomethyl)sulfanyl]-1,3,4-thiadiazol-2-yl}sulfanyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Database identifiers

CAS: 80730-81-0
PubChem CID

Properties

Computed structural properties

Topological polar surface area: 246 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 12
Rotatable bonds: 9
Heavy atoms: 39
Formal charge: 0
Complexity: 917

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Compound notes

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