(4E,6R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(2-chlorophenyl)imino-4-(iodomethylidene)-3-thia-1-azabicyclo[4.2.0]octan-8-one

C21H28ClIN2O2SSi — CID 132531773

About (4E,6R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(2-chlorophenyl)imino-4-(iodomethylidene)-3-thia-1-azabicyclo[4.2.0]octan-8-one

(4E,6R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(2-chlorophenyl)imino-4-(iodomethylidene)-3-thia-1-azabicyclo[4.2.0]octan-8-one (PubChem CID 132531773) has the molecular formula C21H28ClIN2O2SSi and a molecular weight of 562.98 g/mol. Its IUPAC name is (4E,6R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(2-chlorophenyl)imino-4-(iodomethylidene)-3-thia-1-azabicyclo[4.2.0]octan-8-one.

Molecular Properties

• Compound Name: (4E,6R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(2-chlorophenyl)imino-4-(iodomethylidene)-3-thia-1-azabicyclo[4.2.0]octan-8-one
• PubChem CID: 132531773
• Molecular Formula: C21H28ClIN2O2SSi
• Molecular Weight: 562.98 g/mol
• Exact Mass: 562.04
• IUPAC Name: (4E,6R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(2-chlorophenyl)imino-4-(iodomethylidene)-3-thia-1-azabicyclo[4.2.0]octan-8-one
• SMILES: C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N2/C(=N/c3ccccc3Cl)S/C(=C/I)C[C@H]12
• InChI: InChI=1S/C21H28ClIN2O2SSi/c1-13(27-29(5,6)21(2,3)4)18-17-11-14(12-23)28-20(25(17)19(18)26)24-16-10-8-7-9-15(16)22/h7-10,12-13,17-18H,11H2,1-6H3/b14-12+,24-20-/t13-,17-,18-/m1/s1
• InChIKey: NBSSJWDEBPLMHK-BCLFCHOISA-N
• XLogP: 6.98
• TPSA: 41.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.98
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E,6R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(2-chlorophenyl)imino-4-(iodomethylidene)-3-thia-1-azabicyclo[4.2.0]octan-8-one?

The IUPAC name of (4E,6R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(2-chlorophenyl)imino-4-(iodomethylidene)-3-thia-1-azabicyclo[4.2.0]octan-8-one (CID 132531773) is (4E,6R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(2-chlorophenyl)imino-4-(iodomethylidene)-3-thia-1-azabicyclo[4.2.0]octan-8-one.

What is the SMILES notation for (4E,6R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(2-chlorophenyl)imino-4-(iodomethylidene)-3-thia-1-azabicyclo[4.2.0]octan-8-one?

The canonical SMILES for (4E,6R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(2-chlorophenyl)imino-4-(iodomethylidene)-3-thia-1-azabicyclo[4.2.0]octan-8-one is C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N2/C(=N/c3ccccc3Cl)S/C(=C/I)C[C@H]12.

What is the InChIKey of (4E,6R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(2-chlorophenyl)imino-4-(iodomethylidene)-3-thia-1-azabicyclo[4.2.0]octan-8-one?

The InChIKey is NBSSJWDEBPLMHK-BCLFCHOISA-N. The full InChI is InChI=1S/C21H28ClIN2O2SSi/c1-13(27-29(5,6)21(2,3)4)18-17-11-14(12-23)28-20(25(17)19(18)26)24-16-10-8-7-9-15(16)22/h7-10,12-13,17-18H,11H2,1-6H3/b14-12+,24-20-/t13-,17-,18-/m1/s1.

What are the key properties of (4E,6R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(2-chlorophenyl)imino-4-(iodomethylidene)-3-thia-1-azabicyclo[4.2.0]octan-8-one?

(4E,6R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(2-chlorophenyl)imino-4-(iodomethylidene)-3-thia-1-azabicyclo[4.2.0]octan-8-one has a molecular weight of 562.98 g/mol, XLogP of 6.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,6R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(2-chlorophenyl)imino-4-(iodomethylidene)-3-thia-1-azabicyclo[4.2.0]octan-8-one is sourced from PubChem (CID 132531773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).