sodium (6Z)-6-ethylidene-7-oxo-3-propyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C11H12NNaO3S — CID 23682912

IUPACsodium (6Z)-6-ethylidene-7-oxo-3-propyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC/C=C1/C(=O)N2C(C(=O)[O-])=C(CCC)SC12.[Na+]
InChIInChI=1S/C11H13NO3S.Na/c1-3-5-7-8(11(14)15)12-9(13)6(4-2)10(12)16-7;/h4,10H,3,5H2,1-2H3,(H,14,15);/q;+1/p-1/b6-4-;
InChIKeySAFQRLZDDXYNAI-YHSAGPEESA-M
MW261.28 g/mol
LogP-2.39
Rot. Bonds3

About sodium (6Z)-6-ethylidene-7-oxo-3-propyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

sodium (6Z)-6-ethylidene-7-oxo-3-propyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 23682912) has the molecular formula C11H12NNaO3S and a molecular weight of 261.28 g/mol. Its IUPAC name is sodium (6Z)-6-ethylidene-7-oxo-3-propyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namesodium (6Z)-6-ethylidene-7-oxo-3-propyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID23682912
Molecular FormulaC11H12NNaO3S
Molecular Weight261.28 g/mol
Exact Mass261.04
IUPAC Namesodium (6Z)-6-ethylidene-7-oxo-3-propyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC/C=C1/C(=O)N2C(C(=O)[O-])=C(CCC)SC12.[Na+]
InChIInChI=1S/C11H13NO3S.Na/c1-3-5-7-8(11(14)15)12-9(13)6(4-2)10(12)16-7;/h4,10H,3,5H2,1-2H3,(H,14,15);/q;+1/p-1/b6-4-;
InChIKeySAFQRLZDDXYNAI-YHSAGPEESA-M
XLogP-2.39
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 5-2.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze sodium (6Z)-6-ethylidene-7-oxo-3-propyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium (6Z)-6-ethylidene-7-oxo-3-propyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of sodium (6Z)-6-ethylidene-7-oxo-3-propyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 23682912) is sodium (6Z)-6-ethylidene-7-oxo-3-propyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for sodium (6Z)-6-ethylidene-7-oxo-3-propyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for sodium (6Z)-6-ethylidene-7-oxo-3-propyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C/C=C1/C(=O)N2C(C(=O)[O-])=C(CCC)SC12.[Na+].
What is the InChIKey of sodium (6Z)-6-ethylidene-7-oxo-3-propyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is SAFQRLZDDXYNAI-YHSAGPEESA-M. The full InChI is InChI=1S/C11H13NO3S.Na/c1-3-5-7-8(11(14)15)12-9(13)6(4-2)10(12)16-7;/h4,10H,3,5H2,1-2H3,(H,14,15);/q;+1/p-1/b6-4-;.
What are the key properties of sodium (6Z)-6-ethylidene-7-oxo-3-propyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
sodium (6Z)-6-ethylidene-7-oxo-3-propyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 261.28 g/mol, XLogP of -2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (6Z)-6-ethylidene-7-oxo-3-propyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 23682912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).