sodium 5-[[(Z)-[(2S,3R,5R)-2-carboxy-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-3-yl]methylideneamino]oxymethyl]-1,2-oxazol-3-olate

C12H12N3NaO8S — CID 100957501

About sodium 5-[[(Z)-[(2S,3R,5R)-2-carboxy-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-3-yl]methylideneamino]oxymethyl]-1,2-oxazol-3-olate

sodium 5-[[(Z)-[(2S,3R,5R)-2-carboxy-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-3-yl]methylideneamino]oxymethyl]-1,2-oxazol-3-olate (PubChem CID 100957501) has the molecular formula C12H12N3NaO8S and a molecular weight of 381.30 g/mol. Its IUPAC name is sodium 5-[[(Z)-[(2S,3R,5R)-2-carboxy-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-3-yl]methylideneamino]oxymethyl]-1,2-oxazol-3-olate.

Molecular Properties

• Compound Name: sodium 5-[[(Z)-[(2S,3R,5R)-2-carboxy-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-3-yl]methylideneamino]oxymethyl]-1,2-oxazol-3-olate
• PubChem CID: 100957501
• Molecular Formula: C12H12N3NaO8S
• Molecular Weight: 381.30 g/mol
• Exact Mass: 381.02
• IUPAC Name: sodium 5-[[(Z)-[(2S,3R,5R)-2-carboxy-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-3-yl]methylideneamino]oxymethyl]-1,2-oxazol-3-olate
• SMILES: C[C@]1(/C=N\OCc2cc([O-])no2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O.[Na+]
• InChI: InChI=1S/C12H13N3O8S.Na/c1-12(5-13-22-4-6-2-7(16)14-23-6)10(11(18)19)15-8(17)3-9(15)24(12,20)21;/h2,5,9-10H,3-4H2,1H3,(H,14,16)(H,18,19);/q;+1/p-1/b13-5-;/t9-,10+,12+;/m1./s1
• InChIKey: RMYLPIJPCMTZSX-GGCVYPAMSA-M
• XLogP: -4.55
• TPSA: 162.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.30
LogP ≤ 5	-4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium 5-[[(Z)-[(2S,3R,5R)-2-carboxy-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-3-yl]methylideneamino]oxymethyl]-1,2-oxazol-3-olate?

The IUPAC name of sodium 5-[[(Z)-[(2S,3R,5R)-2-carboxy-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-3-yl]methylideneamino]oxymethyl]-1,2-oxazol-3-olate (CID 100957501) is sodium 5-[[(Z)-[(2S,3R,5R)-2-carboxy-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-3-yl]methylideneamino]oxymethyl]-1,2-oxazol-3-olate.

What is the SMILES notation for sodium 5-[[(Z)-[(2S,3R,5R)-2-carboxy-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-3-yl]methylideneamino]oxymethyl]-1,2-oxazol-3-olate?

The canonical SMILES for sodium 5-[[(Z)-[(2S,3R,5R)-2-carboxy-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-3-yl]methylideneamino]oxymethyl]-1,2-oxazol-3-olate is C[C@]1(/C=N\OCc2cc([O-])no2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O.[Na+].

What is the InChIKey of sodium 5-[[(Z)-[(2S,3R,5R)-2-carboxy-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-3-yl]methylideneamino]oxymethyl]-1,2-oxazol-3-olate?

The InChIKey is RMYLPIJPCMTZSX-GGCVYPAMSA-M. The full InChI is InChI=1S/C12H13N3O8S.Na/c1-12(5-13-22-4-6-2-7(16)14-23-6)10(11(18)19)15-8(17)3-9(15)24(12,20)21;/h2,5,9-10H,3-4H2,1H3,(H,14,16)(H,18,19);/q;+1/p-1/b13-5-;/t9-,10+,12+;/m1./s1.

What are the key properties of sodium 5-[[(Z)-[(2S,3R,5R)-2-carboxy-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-3-yl]methylideneamino]oxymethyl]-1,2-oxazol-3-olate?

sodium 5-[[(Z)-[(2S,3R,5R)-2-carboxy-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-3-yl]methylideneamino]oxymethyl]-1,2-oxazol-3-olate has a molecular weight of 381.30 g/mol, XLogP of -4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 5-[[(Z)-[(2S,3R,5R)-2-carboxy-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-3-yl]methylideneamino]oxymethyl]-1,2-oxazol-3-olate is sourced from PubChem (CID 100957501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).