tert-butyl 7-[1,5-bis(trimethylsilyl)penta-1,4-diyn-3-ylidene]-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C23H33NO5SSi2 — CID 25137136

About tert-butyl 7-[1,5-bis(trimethylsilyl)penta-1,4-diyn-3-ylidene]-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

tert-butyl 7-[1,5-bis(trimethylsilyl)penta-1,4-diyn-3-ylidene]-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 25137136) has the molecular formula C23H33NO5SSi2 and a molecular weight of 491.76 g/mol. Its IUPAC name is tert-butyl 7-[1,5-bis(trimethylsilyl)penta-1,4-diyn-3-ylidene]-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[1,5-bis(trimethylsilyl)penta-1,4-diyn-3-ylidene]-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 25137136
• Molecular Formula: C23H33NO5SSi2
• Molecular Weight: 491.76 g/mol
• Exact Mass: 491.16
• IUPAC Name: tert-butyl 7-[1,5-bis(trimethylsilyl)penta-1,4-diyn-3-ylidene]-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC1=C(C(=O)OC(C)(C)C)N2C(=O)C(=C(C#C[Si](C)(C)C)C#C[Si](C)(C)C)C2S(=O)(=O)C1
• InChI: InChI=1S/C23H33NO5SSi2/c1-16-15-30(27,28)21-18(17(11-13-31(5,6)7)12-14-32(8,9)10)20(25)24(21)19(16)22(26)29-23(2,3)4/h21H,15H2,1-10H3
• InChIKey: ZKACKMUBKAQQAV-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 80.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.76
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[1,5-bis(trimethylsilyl)penta-1,4-diyn-3-ylidene]-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of tert-butyl 7-[1,5-bis(trimethylsilyl)penta-1,4-diyn-3-ylidene]-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 25137136) is tert-butyl 7-[1,5-bis(trimethylsilyl)penta-1,4-diyn-3-ylidene]-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for tert-butyl 7-[1,5-bis(trimethylsilyl)penta-1,4-diyn-3-ylidene]-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for tert-butyl 7-[1,5-bis(trimethylsilyl)penta-1,4-diyn-3-ylidene]-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC1=C(C(=O)OC(C)(C)C)N2C(=O)C(=C(C#C[Si](C)(C)C)C#C[Si](C)(C)C)C2S(=O)(=O)C1.

What is the InChIKey of tert-butyl 7-[1,5-bis(trimethylsilyl)penta-1,4-diyn-3-ylidene]-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is ZKACKMUBKAQQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO5SSi2/c1-16-15-30(27,28)21-18(17(11-13-31(5,6)7)12-14-32(8,9)10)20(25)24(21)19(16)22(26)29-23(2,3)4/h21H,15H2,1-10H3.

What are the key properties of tert-butyl 7-[1,5-bis(trimethylsilyl)penta-1,4-diyn-3-ylidene]-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

tert-butyl 7-[1,5-bis(trimethylsilyl)penta-1,4-diyn-3-ylidene]-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 491.76 g/mol, XLogP of 3.26, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[1,5-bis(trimethylsilyl)penta-1,4-diyn-3-ylidene]-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 25137136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).