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

C43H41N4NaO10S4 — CID 158857766

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

sodium;benzhydryl (2S,5R,6E)-3,3-dimethyl-6-[methylsulfanyl(pyridin-2-yl)methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;(2S,5R,6E)-3,3-dimethyl-6-[methylsulfanyl(pyridin-2-yl)methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 158857766) has the molecular formula C43H41N4NaO10S4 and a molecular weight of 925.08 g/mol. Its IUPAC name is sodium;benzhydryl (2S,5R,6E)-3,3-dimethyl-6-[methylsulfanyl(pyridin-2-yl)methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;(2S,5R,6E)-3,3-dimethyl-6-[methylsulfanyl(pyridin-2-yl)methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: sodium;benzhydryl (2S,5R,6E)-3,3-dimethyl-6-[methylsulfanyl(pyridin-2-yl)methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;(2S,5R,6E)-3,3-dimethyl-6-[methylsulfanyl(pyridin-2-yl)methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 158857766
• Molecular Formula: C43H41N4NaO10S4
• Molecular Weight: 925.08 g/mol
• Exact Mass: 924.16
• IUPAC Name: sodium;benzhydryl (2S,5R,6E)-3,3-dimethyl-6-[methylsulfanyl(pyridin-2-yl)methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;(2S,5R,6E)-3,3-dimethyl-6-[methylsulfanyl(pyridin-2-yl)methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: CS/C(=C1\C(=O)N2[C@@H](C(=O)OC(c3ccccc3)c3ccccc3)C(C)(C)S(=O)(=O)[C@H]12)c1ccccn1.CS/C(=C1\C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S(=O)(=O)[C@H]12)c1ccccn1.[Na+]
• InChI: InChI=1S/C28H26N2O5S2.C15H16N2O5S2.Na/c1-28(2)24(27(32)35-22(18-12-6-4-7-13-18)19-14-8-5-9-15-19)30-25(31)21(26(30)37(28,33)34)23(36-3)20-16-10-11-17-29-20;1-15(2)11(14(19)20)17-12(18)9(13(17)24(15,21)22)10(23-3)8-6-4-5-7-16-8;/h4-17,22,24,26H,1-3H3;4-7,11,13H,1-3H3,(H,19,20);/q;;+1/p-1/b23-21+;10-9+;/t24-,26+;11-,13+;/m00./s1
• InChIKey: JAGSRISCPSMBDD-YROOPXTISA-M
• XLogP: 0.89
• TPSA: 201.11 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	925.08
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;benzhydryl (2S,5R,6E)-3,3-dimethyl-6-[methylsulfanyl(pyridin-2-yl)methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;(2S,5R,6E)-3,3-dimethyl-6-[methylsulfanyl(pyridin-2-yl)methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of sodium;benzhydryl (2S,5R,6E)-3,3-dimethyl-6-[methylsulfanyl(pyridin-2-yl)methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;(2S,5R,6E)-3,3-dimethyl-6-[methylsulfanyl(pyridin-2-yl)methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 158857766) is sodium;benzhydryl (2S,5R,6E)-3,3-dimethyl-6-[methylsulfanyl(pyridin-2-yl)methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;(2S,5R,6E)-3,3-dimethyl-6-[methylsulfanyl(pyridin-2-yl)methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for sodium;benzhydryl (2S,5R,6E)-3,3-dimethyl-6-[methylsulfanyl(pyridin-2-yl)methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;(2S,5R,6E)-3,3-dimethyl-6-[methylsulfanyl(pyridin-2-yl)methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for sodium;benzhydryl (2S,5R,6E)-3,3-dimethyl-6-[methylsulfanyl(pyridin-2-yl)methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;(2S,5R,6E)-3,3-dimethyl-6-[methylsulfanyl(pyridin-2-yl)methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CS/C(=C1\C(=O)N2[C@@H](C(=O)OC(c3ccccc3)c3ccccc3)C(C)(C)S(=O)(=O)[C@H]12)c1ccccn1.CS/C(=C1\C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S(=O)(=O)[C@H]12)c1ccccn1.[Na+].

What is the InChIKey of sodium;benzhydryl (2S,5R,6E)-3,3-dimethyl-6-[methylsulfanyl(pyridin-2-yl)methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;(2S,5R,6E)-3,3-dimethyl-6-[methylsulfanyl(pyridin-2-yl)methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is JAGSRISCPSMBDD-YROOPXTISA-M. The full InChI is InChI=1S/C28H26N2O5S2.C15H16N2O5S2.Na/c1-28(2)24(27(32)35-22(18-12-6-4-7-13-18)19-14-8-5-9-15-19)30-25(31)21(26(30)37(28,33)34)23(36-3)20-16-10-11-17-29-20;1-15(2)11(14(19)20)17-12(18)9(13(17)24(15,21)22)10(23-3)8-6-4-5-7-16-8;/h4-17,22,24,26H,1-3H3;4-7,11,13H,1-3H3,(H,19,20);/q;;+1/p-1/b23-21+;10-9+;/t24-,26+;11-,13+;/m00./s1.

What are the key properties of sodium;benzhydryl (2S,5R,6E)-3,3-dimethyl-6-[methylsulfanyl(pyridin-2-yl)methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;(2S,5R,6E)-3,3-dimethyl-6-[methylsulfanyl(pyridin-2-yl)methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

sodium;benzhydryl (2S,5R,6E)-3,3-dimethyl-6-[methylsulfanyl(pyridin-2-yl)methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;(2S,5R,6E)-3,3-dimethyl-6-[methylsulfanyl(pyridin-2-yl)methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 925.08 g/mol, XLogP of 0.89, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;benzhydryl (2S,5R,6E)-3,3-dimethyl-6-[methylsulfanyl(pyridin-2-yl)methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;(2S,5R,6E)-3,3-dimethyl-6-[methylsulfanyl(pyridin-2-yl)methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 158857766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).