sodium (2S,5R,6E)-3,3-dimethyl-7-oxo-6-(pyridin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C14H13N2NaO3S — CID 23697713

IUPACsodium (2S,5R,6E)-3,3-dimethyl-7-oxo-6-(pyridin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)S[C@@H]2/C(=C/c3ccccn3)C(=O)N2[C@H]1C(=O)[O-].[Na+]
InChIInChI=1S/C14H14N2O3S.Na/c1-14(2)10(13(18)19)16-11(17)9(12(16)20-14)7-8-5-3-4-6-15-8;/h3-7,10,12H,1-2H3,(H,18,19);/q;+1/p-1/b9-7+;/t10-,12+;/m0./s1
InChIKeyACQFNJMJHLTXOQ-LQUPPVIRSA-M
MW312.33 g/mol
LogP-2.72
Rot. Bonds2

About sodium (2S,5R,6E)-3,3-dimethyl-7-oxo-6-(pyridin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

sodium (2S,5R,6E)-3,3-dimethyl-7-oxo-6-(pyridin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 23697713) has the molecular formula C14H13N2NaO3S and a molecular weight of 312.33 g/mol. Its IUPAC name is sodium (2S,5R,6E)-3,3-dimethyl-7-oxo-6-(pyridin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namesodium (2S,5R,6E)-3,3-dimethyl-7-oxo-6-(pyridin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID23697713
Molecular FormulaC14H13N2NaO3S
Molecular Weight312.33 g/mol
Exact Mass312.05
IUPAC Namesodium (2S,5R,6E)-3,3-dimethyl-7-oxo-6-(pyridin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)S[C@@H]2/C(=C/c3ccccn3)C(=O)N2[C@H]1C(=O)[O-].[Na+]
InChIInChI=1S/C14H14N2O3S.Na/c1-14(2)10(13(18)19)16-11(17)9(12(16)20-14)7-8-5-3-4-6-15-8;/h3-7,10,12H,1-2H3,(H,18,19);/q;+1/p-1/b9-7+;/t10-,12+;/m0./s1
InChIKeyACQFNJMJHLTXOQ-LQUPPVIRSA-M
XLogP-2.72
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 5-2.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,5R,6Z)-3-(acetyloxymethyl)-3-methyl-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 9822428
sodium (6R,7Z)-3-methylsulfanyl-5,5,8-trioxo-7-(pyridin-2-ylmethylidene)-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 44290239
disodium;(6R,7Z)-5,5,8-trioxo-7-(pyridin-2-ylmethylidene)-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate
CID 44290404
sodium (6R,7Z)-5,5,8-trioxo-7-(pyridin-2-ylmethylidene)-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 44290416
sodium (6R,7Z)-3-fluoro-5,5,8-trioxo-7-(pyridin-2-ylmethylidene)-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 44290418
sodium (6R,7Z)-3-methylsulfonyl-5,5,8-trioxo-7-(pyridin-2-ylmethylidene)-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 44290423
sodium (2S,3R,6Z)-3-(acetyloxymethyl)-3-methyl-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 44303374
sodium (2S,3S,5R)-3-methyl-4,4,7-trioxo-3-[(Z)-2-pyridin-2-ylethenyl]-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 44347974
sodium (6R,7Z)-3-methyl-4-methylidene-5,5,8-trioxo-7-(pyridin-2-ylmethylidene)-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 44381218
sodium (6R,7Z)-4-[bis(methylsulfanyl)methylidene]-3-methyl-5,5,8-trioxo-7-(pyridin-2-ylmethylidene)-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 44381342
disodium;(7Z)-3-[(E)-2-carboxylatoethenyl]-5,5,8-trioxo-7-(pyridin-2-ylmethylidene)-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 44381472
sodium (6R,7Z)-3,4-dimethyl-5,5,8-trioxo-7-(pyridin-2-ylmethylidene)-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 44380961

Frequently Asked Questions

What is the IUPAC name of sodium (2S,5R,6E)-3,3-dimethyl-7-oxo-6-(pyridin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of sodium (2S,5R,6E)-3,3-dimethyl-7-oxo-6-(pyridin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 23697713) is sodium (2S,5R,6E)-3,3-dimethyl-7-oxo-6-(pyridin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for sodium (2S,5R,6E)-3,3-dimethyl-7-oxo-6-(pyridin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for sodium (2S,5R,6E)-3,3-dimethyl-7-oxo-6-(pyridin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)S[C@@H]2/C(=C/c3ccccn3)C(=O)N2[C@H]1C(=O)[O-].[Na+].
What is the InChIKey of sodium (2S,5R,6E)-3,3-dimethyl-7-oxo-6-(pyridin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is ACQFNJMJHLTXOQ-LQUPPVIRSA-M. The full InChI is InChI=1S/C14H14N2O3S.Na/c1-14(2)10(13(18)19)16-11(17)9(12(16)20-14)7-8-5-3-4-6-15-8;/h3-7,10,12H,1-2H3,(H,18,19);/q;+1/p-1/b9-7+;/t10-,12+;/m0./s1.
What are the key properties of sodium (2S,5R,6E)-3,3-dimethyl-7-oxo-6-(pyridin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
sodium (2S,5R,6E)-3,3-dimethyl-7-oxo-6-(pyridin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 312.33 g/mol, XLogP of -2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S,5R,6E)-3,3-dimethyl-7-oxo-6-(pyridin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 23697713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).