(5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1-iodoethenyl)-4-methyl-2-phenylimino-3-thia-1-azabicyclo[3.2.0]heptan-7-one

C22H31IN2O2SSi — CID 122397279

About (5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1-iodoethenyl)-4-methyl-2-phenylimino-3-thia-1-azabicyclo[3.2.0]heptan-7-one

(5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1-iodoethenyl)-4-methyl-2-phenylimino-3-thia-1-azabicyclo[3.2.0]heptan-7-one (PubChem CID 122397279) has the molecular formula C22H31IN2O2SSi and a molecular weight of 542.56 g/mol. Its IUPAC name is (5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1-iodoethenyl)-4-methyl-2-phenylimino-3-thia-1-azabicyclo[3.2.0]heptan-7-one.

Molecular Properties

• Compound Name: (5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1-iodoethenyl)-4-methyl-2-phenylimino-3-thia-1-azabicyclo[3.2.0]heptan-7-one
• PubChem CID: 122397279
• Molecular Formula: C22H31IN2O2SSi
• Molecular Weight: 542.56 g/mol
• Exact Mass: 542.09
• IUPAC Name: (5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1-iodoethenyl)-4-methyl-2-phenylimino-3-thia-1-azabicyclo[3.2.0]heptan-7-one
• SMILES: C=C(I)C1(C)S/C(=N\c2ccccc2)N2C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]21
• InChI: InChI=1S/C22H31IN2O2SSi/c1-14(27-29(7,8)21(3,4)5)17-18-22(6,15(2)23)28-20(25(18)19(17)26)24-16-12-10-9-11-13-16/h9-14,17-18H,2H2,1,3-8H3/b24-20-/t14-,17-,18+,22?/m1/s1
• InChIKey: ZQQJTLKDHLOFRP-JAUNMVPFSA-N
• XLogP: 6.37
• TPSA: 41.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.56
LogP ≤ 5	6.37
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 (5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1-iodoethenyl)-4-methyl-2-phenylimino-3-thia-1-azabicyclo[3.2.0]heptan-7-one?

The IUPAC name of (5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1-iodoethenyl)-4-methyl-2-phenylimino-3-thia-1-azabicyclo[3.2.0]heptan-7-one (CID 122397279) is (5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1-iodoethenyl)-4-methyl-2-phenylimino-3-thia-1-azabicyclo[3.2.0]heptan-7-one.

What is the SMILES notation for (5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1-iodoethenyl)-4-methyl-2-phenylimino-3-thia-1-azabicyclo[3.2.0]heptan-7-one?

The canonical SMILES for (5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1-iodoethenyl)-4-methyl-2-phenylimino-3-thia-1-azabicyclo[3.2.0]heptan-7-one is C=C(I)C1(C)S/C(=N\c2ccccc2)N2C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]21.

What is the InChIKey of (5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1-iodoethenyl)-4-methyl-2-phenylimino-3-thia-1-azabicyclo[3.2.0]heptan-7-one?

The InChIKey is ZQQJTLKDHLOFRP-JAUNMVPFSA-N. The full InChI is InChI=1S/C22H31IN2O2SSi/c1-14(27-29(7,8)21(3,4)5)17-18-22(6,15(2)23)28-20(25(18)19(17)26)24-16-12-10-9-11-13-16/h9-14,17-18H,2H2,1,3-8H3/b24-20-/t14-,17-,18+,22?/m1/s1.

What are the key properties of (5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1-iodoethenyl)-4-methyl-2-phenylimino-3-thia-1-azabicyclo[3.2.0]heptan-7-one?

(5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1-iodoethenyl)-4-methyl-2-phenylimino-3-thia-1-azabicyclo[3.2.0]heptan-7-one has a molecular weight of 542.56 g/mol, XLogP of 6.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1-iodoethenyl)-4-methyl-2-phenylimino-3-thia-1-azabicyclo[3.2.0]heptan-7-one is sourced from PubChem (CID 122397279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).