benzhydryl (6R,7Z)-5,5,8-trioxo-7-(pyridin-2-ylmethylidene)-3-trimethylstannyl-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C29H28N2O5SSn — CID 11365682

About benzhydryl (6R,7Z)-5,5,8-trioxo-7-(pyridin-2-ylmethylidene)-3-trimethylstannyl-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R,7Z)-5,5,8-trioxo-7-(pyridin-2-ylmethylidene)-3-trimethylstannyl-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 11365682) has the molecular formula C29H28N2O5SSn and a molecular weight of 635.33 g/mol. Its IUPAC name is benzhydryl (6R,7Z)-5,5,8-trioxo-7-(pyridin-2-ylmethylidene)-3-trimethylstannyl-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R,7Z)-5,5,8-trioxo-7-(pyridin-2-ylmethylidene)-3-trimethylstannyl-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 11365682
• Molecular Formula: C29H28N2O5SSn
• Molecular Weight: 635.33 g/mol
• Exact Mass: 636.07
• IUPAC Name: benzhydryl (6R,7Z)-5,5,8-trioxo-7-(pyridin-2-ylmethylidene)-3-trimethylstannyl-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: C[Sn](C)(C)C1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)/C(=C/c3ccccn3)[C@H]2S(=O)(=O)C1
• InChI: InChI=1S/C26H19N2O5S.3CH3.Sn/c29-24-21(17-20-13-7-8-15-27-20)25-28(24)22(14-16-34(25,31)32)26(30)33-23(18-9-3-1-4-10-18)19-11-5-2-6-12-19;;;;/h1-13,15,17,23,25H,16H2;3*1H3;/b21-17-;;;;/t25-;;;;/m1..../s1
• InChIKey: WACIIHJIEMCXHN-DVKMWCBOSA-N
• XLogP: 4.53
• TPSA: 93.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.33
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R,7Z)-5,5,8-trioxo-7-(pyridin-2-ylmethylidene)-3-trimethylstannyl-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6R,7Z)-5,5,8-trioxo-7-(pyridin-2-ylmethylidene)-3-trimethylstannyl-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 11365682) is benzhydryl (6R,7Z)-5,5,8-trioxo-7-(pyridin-2-ylmethylidene)-3-trimethylstannyl-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6R,7Z)-5,5,8-trioxo-7-(pyridin-2-ylmethylidene)-3-trimethylstannyl-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6R,7Z)-5,5,8-trioxo-7-(pyridin-2-ylmethylidene)-3-trimethylstannyl-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is C[Sn](C)(C)C1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)/C(=C/c3ccccn3)[C@H]2S(=O)(=O)C1.

What is the InChIKey of benzhydryl (6R,7Z)-5,5,8-trioxo-7-(pyridin-2-ylmethylidene)-3-trimethylstannyl-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is WACIIHJIEMCXHN-DVKMWCBOSA-N. The full InChI is InChI=1S/C26H19N2O5S.3CH3.Sn/c29-24-21(17-20-13-7-8-15-27-20)25-28(24)22(14-16-34(25,31)32)26(30)33-23(18-9-3-1-4-10-18)19-11-5-2-6-12-19;;;;/h1-13,15,17,23,25H,16H2;3*1H3;/b21-17-;;;;/t25-;;;;/m1..../s1.

What are the key properties of benzhydryl (6R,7Z)-5,5,8-trioxo-7-(pyridin-2-ylmethylidene)-3-trimethylstannyl-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6R,7Z)-5,5,8-trioxo-7-(pyridin-2-ylmethylidene)-3-trimethylstannyl-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 635.33 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R,7Z)-5,5,8-trioxo-7-(pyridin-2-ylmethylidene)-3-trimethylstannyl-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 11365682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).