sodium 3-(3-hydroxyiminobutyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C10H13N2NaO4S — CID 173431834

IUPACsodium 3-(3-hydroxyiminobutyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(CCC1SC2CC(=O)N2C1C(=O)[O-])=NO.[Na+]
InChIInChI=1S/C10H14N2O4S.Na/c1-5(11-16)2-3-6-9(10(14)15)12-7(13)4-8(12)17-6;/h6,8-9,16H,2-4H2,1H3,(H,14,15);/q;+1/p-1
InChIKeyJETHLOGNMLFARG-UHFFFAOYSA-M
MW280.28 g/mol
LogP-3.59
Rot. Bonds4

About sodium 3-(3-hydroxyiminobutyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

sodium 3-(3-hydroxyiminobutyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 173431834) has the molecular formula C10H13N2NaO4S and a molecular weight of 280.28 g/mol. Its IUPAC name is sodium 3-(3-hydroxyiminobutyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namesodium 3-(3-hydroxyiminobutyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID173431834
Molecular FormulaC10H13N2NaO4S
Molecular Weight280.28 g/mol
Exact Mass280.05
IUPAC Namesodium 3-(3-hydroxyiminobutyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(CCC1SC2CC(=O)N2C1C(=O)[O-])=NO.[Na+]
InChIInChI=1S/C10H14N2O4S.Na/c1-5(11-16)2-3-6-9(10(14)15)12-7(13)4-8(12)17-6;/h6,8-9,16H,2-4H2,1H3,(H,14,15);/q;+1/p-1
InChIKeyJETHLOGNMLFARG-UHFFFAOYSA-M
XLogP-3.59
TPSA93.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 5-3.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 3-(3-hydroxyiminobutyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of sodium 3-(3-hydroxyiminobutyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 173431834) is sodium 3-(3-hydroxyiminobutyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for sodium 3-(3-hydroxyiminobutyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for sodium 3-(3-hydroxyiminobutyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC(CCC1SC2CC(=O)N2C1C(=O)[O-])=NO.[Na+].
What is the InChIKey of sodium 3-(3-hydroxyiminobutyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is JETHLOGNMLFARG-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H14N2O4S.Na/c1-5(11-16)2-3-6-9(10(14)15)12-7(13)4-8(12)17-6;/h6,8-9,16H,2-4H2,1H3,(H,14,15);/q;+1/p-1.
What are the key properties of sodium 3-(3-hydroxyiminobutyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
sodium 3-(3-hydroxyiminobutyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 280.28 g/mol, XLogP of -3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(3-hydroxyiminobutyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 173431834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).