sodium (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate

C7H6NNaO3S — CID 174272134

IUPACsodium (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate
SMILESO=C([O-])C1=CN2C(=O)C[C@H]2SC1.[Na+]
InChIInChI=1S/C7H7NO3S.Na/c9-5-1-6-8(5)2-4(3-12-6)7(10)11;/h2,6H,1,3H2,(H,10,11);/q;+1/p-1/t6-;/m1./s1
InChIKeyVJNDNSBNWAAAKV-FYZOBXCZSA-M
MW207.19 g/mol
LogP-4.07
Rot. Bonds1

About sodium (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate

sodium (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate (PubChem CID 174272134) has the molecular formula C7H6NNaO3S and a molecular weight of 207.19 g/mol. Its IUPAC name is sodium (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate.

Molecular Properties

Compound Namesodium (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate
PubChem CID174272134
Molecular FormulaC7H6NNaO3S
Molecular Weight207.19 g/mol
Exact Mass207.00
IUPAC Namesodium (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate
SMILESO=C([O-])C1=CN2C(=O)C[C@H]2SC1.[Na+]
InChIInChI=1S/C7H7NO3S.Na/c9-5-1-6-8(5)2-4(3-12-6)7(10)11;/h2,6H,1,3H2,(H,10,11);/q;+1/p-1/t6-;/m1./s1
InChIKeyVJNDNSBNWAAAKV-FYZOBXCZSA-M
XLogP-4.07
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 5-4.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of sodium (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate?
The IUPAC name of sodium (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate (CID 174272134) is sodium (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate.
What is the SMILES notation for sodium (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate?
The canonical SMILES for sodium (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate is O=C([O-])C1=CN2C(=O)C[C@H]2SC1.[Na+].
What is the InChIKey of sodium (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate?
The InChIKey is VJNDNSBNWAAAKV-FYZOBXCZSA-M. The full InChI is InChI=1S/C7H7NO3S.Na/c9-5-1-6-8(5)2-4(3-12-6)7(10)11;/h2,6H,1,3H2,(H,10,11);/q;+1/p-1/t6-;/m1./s1.
What are the key properties of sodium (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate?
sodium (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate has a molecular weight of 207.19 g/mol, XLogP of -4.07, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate is sourced from PubChem (CID 174272134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).