sodium (5R,6Z)-6-benzylidene-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C13H8NNaO3S — CID 23677748

IUPACsodium (5R,6Z)-6-benzylidene-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESO=C([O-])C1=CS[C@@H]2/C(=C\c3ccccc3)C(=O)N12.[Na+]
InChIInChI=1S/C13H9NO3S.Na/c15-11-9(6-8-4-2-1-3-5-8)12-14(11)10(7-18-12)13(16)17;/h1-7,12H,(H,16,17);/q;+1/p-1/b9-6-;/t12-;/m1./s1
InChIKeyUQOAWFQROOPGKQ-GOFPZZHSSA-M
MW281.27 g/mol
LogP-2.42
Rot. Bonds2

About sodium (5R,6Z)-6-benzylidene-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

sodium (5R,6Z)-6-benzylidene-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 23677748) has the molecular formula C13H8NNaO3S and a molecular weight of 281.27 g/mol. Its IUPAC name is sodium (5R,6Z)-6-benzylidene-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namesodium (5R,6Z)-6-benzylidene-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID23677748
Molecular FormulaC13H8NNaO3S
Molecular Weight281.27 g/mol
Exact Mass281.01
IUPAC Namesodium (5R,6Z)-6-benzylidene-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESO=C([O-])C1=CS[C@@H]2/C(=C\c3ccccc3)C(=O)N12.[Na+]
InChIInChI=1S/C13H9NO3S.Na/c15-11-9(6-8-4-2-1-3-5-8)12-14(11)10(7-18-12)13(16)17;/h1-7,12H,(H,16,17);/q;+1/p-1/b9-6-;/t12-;/m1./s1
InChIKeyUQOAWFQROOPGKQ-GOFPZZHSSA-M
XLogP-2.42
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 5-2.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium (5S)-7-oxo-6-(pyrazin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70484765
sodium (6E)-6-(6,8-dihydro-5H-imidazo[2,1-c][1,4]thiazin-2-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23700850
(5R,6Z)-7-oxo-6-(quinoxalin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 150611193
(6Z)-6-[(1-methylbenzotriazol-5-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70439565
(5R,6Z)-7-oxo-6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 91936190
sodium (5R,6Z)-7-oxo-6-(5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]benzoxazol-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23688042
sodium 7-oxo-6-(7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-trien-10-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 69327531
(6R,7Z)-3-(acetyloxymethyl)-7-benzylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 91929127
(5R,6Z)-6-(imidazo[2,1-b][1,3]benzothiazol-6-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 11983644
(5R,6Z)-6-[(1-methyl-1,2,4-triazol-3-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 14829824
(5R,6Z)-6-[(2-methyl-1,3-thiazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 14829776
(5R,6E)-6-(imidazo[2,1-b][1,3]thiazol-6-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 88664773

Frequently Asked Questions

What is the IUPAC name of sodium (5R,6Z)-6-benzylidene-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of sodium (5R,6Z)-6-benzylidene-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 23677748) is sodium (5R,6Z)-6-benzylidene-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for sodium (5R,6Z)-6-benzylidene-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for sodium (5R,6Z)-6-benzylidene-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is O=C([O-])C1=CS[C@@H]2/C(=C\c3ccccc3)C(=O)N12.[Na+].
What is the InChIKey of sodium (5R,6Z)-6-benzylidene-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is UQOAWFQROOPGKQ-GOFPZZHSSA-M. The full InChI is InChI=1S/C13H9NO3S.Na/c15-11-9(6-8-4-2-1-3-5-8)12-14(11)10(7-18-12)13(16)17;/h1-7,12H,(H,16,17);/q;+1/p-1/b9-6-;/t12-;/m1./s1.
What are the key properties of sodium (5R,6Z)-6-benzylidene-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
sodium (5R,6Z)-6-benzylidene-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 281.27 g/mol, XLogP of -2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (5R,6Z)-6-benzylidene-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 23677748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).