sodium 8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C7H6NNaO3S — CID 23718998

IUPACsodium 8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESO=C([O-])C1=CCSC2CC(=O)N12.[Na+]
InChIInChI=1S/C7H7NO3S.Na/c9-5-3-6-8(5)4(7(10)11)1-2-12-6;/h1,6H,2-3H2,(H,10,11);/q;+1/p-1
InChIKeyJPJKQVVKHIZICB-UHFFFAOYSA-M
MW207.19 g/mol
LogP-4.07
Rot. Bonds1

About sodium 8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

sodium 8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 23718998) has the molecular formula C7H6NNaO3S and a molecular weight of 207.19 g/mol. Its IUPAC name is sodium 8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namesodium 8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID23718998
Molecular FormulaC7H6NNaO3S
Molecular Weight207.19 g/mol
Exact Mass207.00
IUPAC Namesodium 8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESO=C([O-])C1=CCSC2CC(=O)N12.[Na+]
InChIInChI=1S/C7H7NO3S.Na/c9-5-3-6-8(5)4(7(10)11)1-2-12-6;/h1,6H,2-3H2,(H,10,11);/q;+1/p-1
InChIKeyJPJKQVVKHIZICB-UHFFFAOYSA-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 8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of sodium 8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 23718998) is sodium 8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for sodium 8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for sodium 8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is O=C([O-])C1=CCSC2CC(=O)N12.[Na+].
What is the InChIKey of sodium 8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is JPJKQVVKHIZICB-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H7NO3S.Na/c9-5-3-6-8(5)4(7(10)11)1-2-12-6;/h1,6H,2-3H2,(H,10,11);/q;+1/p-1.
What are the key properties of sodium 8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
sodium 8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-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 8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 23718998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).