sodium (2S,5R,6E)-3,3-dimethyl-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C14H13N2NaO5S — CID 23697718

IUPACsodium (2S,5R,6E)-3,3-dimethyl-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)[C@H](C(=O)[O-])N2C(=O)/C(=C\c3ccccn3)[C@H]2S1(=O)=O.[Na+]
InChIInChI=1S/C14H14N2O5S.Na/c1-14(2)10(13(18)19)16-11(17)9(12(16)22(14,20)21)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
InChIKeyNTZWNNUVTRFLDD-LQUPPVIRSA-M
MW344.32 g/mol
LogP-4.04
Rot. Bonds2

About sodium (2S,5R,6E)-3,3-dimethyl-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

sodium (2S,5R,6E)-3,3-dimethyl-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 23697718) has the molecular formula C14H13N2NaO5S and a molecular weight of 344.32 g/mol. Its IUPAC name is sodium (2S,5R,6E)-3,3-dimethyl-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namesodium (2S,5R,6E)-3,3-dimethyl-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID23697718
Molecular FormulaC14H13N2NaO5S
Molecular Weight344.32 g/mol
Exact Mass344.04
IUPAC Namesodium (2S,5R,6E)-3,3-dimethyl-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)[C@H](C(=O)[O-])N2C(=O)/C(=C\c3ccccn3)[C@H]2S1(=O)=O.[Na+]
InChIInChI=1S/C14H14N2O5S.Na/c1-14(2)10(13(18)19)16-11(17)9(12(16)22(14,20)21)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
InChIKeyNTZWNNUVTRFLDD-LQUPPVIRSA-M
XLogP-4.04
TPSA107.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 5-4.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze sodium (2S,5R,6E)-3,3-dimethyl-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium (2S,5R,6E)-3,3-dimethyl-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of sodium (2S,5R,6E)-3,3-dimethyl-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 23697718) is sodium (2S,5R,6E)-3,3-dimethyl-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for sodium (2S,5R,6E)-3,3-dimethyl-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for sodium (2S,5R,6E)-3,3-dimethyl-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)[C@H](C(=O)[O-])N2C(=O)/C(=C\c3ccccn3)[C@H]2S1(=O)=O.[Na+].
What is the InChIKey of sodium (2S,5R,6E)-3,3-dimethyl-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is NTZWNNUVTRFLDD-LQUPPVIRSA-M. The full InChI is InChI=1S/C14H14N2O5S.Na/c1-14(2)10(13(18)19)16-11(17)9(12(16)22(14,20)21)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-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
sodium (2S,5R,6E)-3,3-dimethyl-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 344.32 g/mol, XLogP of -4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S,5R,6E)-3,3-dimethyl-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 23697718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).