sodium (5S)-7-oxo-6-(pyrazin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C11H6N3NaO3S — CID 70484765

IUPACsodium (5S)-7-oxo-6-(pyrazin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESO=C([O-])C1=CS[C@H]2C(=Cc3cnccn3)C(=O)N12.[Na+]
InChIInChI=1S/C11H7N3O3S.Na/c15-9-7(3-6-4-12-1-2-13-6)10-14(9)8(5-18-10)11(16)17;/h1-5,10H,(H,16,17);/q;+1/p-1/t10-;/m0./s1
InChIKeyGKJBTPXKXHXUKU-PPHPATTJSA-M
MW283.24 g/mol
LogP-3.63
Rot. Bonds2

About sodium (5S)-7-oxo-6-(pyrazin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

sodium (5S)-7-oxo-6-(pyrazin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 70484765) has the molecular formula C11H6N3NaO3S and a molecular weight of 283.24 g/mol. Its IUPAC name is sodium (5S)-7-oxo-6-(pyrazin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namesodium (5S)-7-oxo-6-(pyrazin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID70484765
Molecular FormulaC11H6N3NaO3S
Molecular Weight283.24 g/mol
Exact Mass283.00
IUPAC Namesodium (5S)-7-oxo-6-(pyrazin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESO=C([O-])C1=CS[C@H]2C(=Cc3cnccn3)C(=O)N12.[Na+]
InChIInChI=1S/C11H7N3O3S.Na/c15-9-7(3-6-4-12-1-2-13-6)10-14(9)8(5-18-10)11(16)17;/h1-5,10H,(H,16,17);/q;+1/p-1/t10-;/m0./s1
InChIKeyGKJBTPXKXHXUKU-PPHPATTJSA-M
XLogP-3.63
TPSA86.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 5-3.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-(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 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
(5R,6Z)-6-[(5,5-dioxo-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]thiazin-2-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 91936194
(5R,6Z)-7-oxo-6-(quinoxalin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 150611193
(5R)-6-[(1-methylpyrazol-3-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67901780
(6E)-6-[(1-methyltriazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10469211
(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)-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 67901816
(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
(5R)-6-(2,3-dihydropyrazolo[5,1-b][1,3]thiazol-6-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 68688223
(5R,6Z)-7-oxo-6-[(1-oxo-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)methylidene]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70012229

Frequently Asked Questions

What is the IUPAC name of sodium (5S)-7-oxo-6-(pyrazin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of sodium (5S)-7-oxo-6-(pyrazin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 70484765) is sodium (5S)-7-oxo-6-(pyrazin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for sodium (5S)-7-oxo-6-(pyrazin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for sodium (5S)-7-oxo-6-(pyrazin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is O=C([O-])C1=CS[C@H]2C(=Cc3cnccn3)C(=O)N12.[Na+].
What is the InChIKey of sodium (5S)-7-oxo-6-(pyrazin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is GKJBTPXKXHXUKU-PPHPATTJSA-M. The full InChI is InChI=1S/C11H7N3O3S.Na/c15-9-7(3-6-4-12-1-2-13-6)10-14(9)8(5-18-10)11(16)17;/h1-5,10H,(H,16,17);/q;+1/p-1/t10-;/m0./s1.
What are the key properties of sodium (5S)-7-oxo-6-(pyrazin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
sodium (5S)-7-oxo-6-(pyrazin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 283.24 g/mol, XLogP of -3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (5S)-7-oxo-6-(pyrazin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 70484765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).