benzhydryl (2S,5R,6R)-6-bromo-6-iodo-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C21H19BrINO5S — CID 11039312

About benzhydryl (2S,5R,6R)-6-bromo-6-iodo-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

benzhydryl (2S,5R,6R)-6-bromo-6-iodo-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 11039312) has the molecular formula C21H19BrINO5S and a molecular weight of 604.26 g/mol. Its IUPAC name is benzhydryl (2S,5R,6R)-6-bromo-6-iodo-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (2S,5R,6R)-6-bromo-6-iodo-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 11039312
• Molecular Formula: C21H19BrINO5S
• Molecular Weight: 604.26 g/mol
• Exact Mass: 602.92
• IUPAC Name: benzhydryl (2S,5R,6R)-6-bromo-6-iodo-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: CC1(C)[C@H](C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@](Br)(I)[C@H]2S1(=O)=O
• InChI: InChI=1S/C21H19BrINO5S/c1-20(2)16(24-18(26)21(22,23)19(24)30(20,27)28)17(25)29-15(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12,15-16,19H,1-2H3/t16-,19+,21+/m0/s1
• InChIKey: ZYNRDXYNHIWJAS-LDQXTDLNSA-N
• XLogP: 3.59
• TPSA: 80.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.26
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzhydryl (2S,5R,6R)-6-bromo-6-iodo-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of benzhydryl (2S,5R,6R)-6-bromo-6-iodo-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 11039312) is benzhydryl (2S,5R,6R)-6-bromo-6-iodo-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for benzhydryl (2S,5R,6R)-6-bromo-6-iodo-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for benzhydryl (2S,5R,6R)-6-bromo-6-iodo-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)[C@H](C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@](Br)(I)[C@H]2S1(=O)=O.

What is the InChIKey of benzhydryl (2S,5R,6R)-6-bromo-6-iodo-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is ZYNRDXYNHIWJAS-LDQXTDLNSA-N. The full InChI is InChI=1S/C21H19BrINO5S/c1-20(2)16(24-18(26)21(22,23)19(24)30(20,27)28)17(25)29-15(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12,15-16,19H,1-2H3/t16-,19+,21+/m0/s1.

What are the key properties of benzhydryl (2S,5R,6R)-6-bromo-6-iodo-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

benzhydryl (2S,5R,6R)-6-bromo-6-iodo-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 604.26 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (2S,5R,6R)-6-bromo-6-iodo-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 11039312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).