benzhydryl (6R,7S)-7-[(3E)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-methoxyimino-2-oxopropyl]-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C28H24F3N5O8S2 — CID 123990012

About benzhydryl (6R,7S)-7-[(3E)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-methoxyimino-2-oxopropyl]-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R,7S)-7-[(3E)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-methoxyimino-2-oxopropyl]-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 123990012) has the molecular formula C28H24F3N5O8S2 and a molecular weight of 679.66 g/mol. Its IUPAC name is benzhydryl (6R,7S)-7-[(3E)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-methoxyimino-2-oxopropyl]-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R,7S)-7-[(3E)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-methoxyimino-2-oxopropyl]-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 123990012
• Molecular Formula: C28H24F3N5O8S2
• Molecular Weight: 679.66 g/mol
• Exact Mass: 679.10
• IUPAC Name: benzhydryl (6R,7S)-7-[(3E)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-methoxyimino-2-oxopropyl]-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CO/N=C(/C(=O)C[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(OS(=O)(=O)C(F)(F)F)CC[C@H]12)c1nsc(N)n1
• InChI: InChI=1S/C28H24F3N5O8S2/c1-42-34-21(24-33-27(32)45-35-24)19(37)14-17-18-12-13-20(44-46(40,41)28(29,30)31)22(36(18)25(17)38)26(39)43-23(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,17-18,23H,12-14H2,1H3,(H2,32,33,35)/b34-21-/t17-,18+/m0/s1
• InChIKey: HFFGQKCSSSSFOD-DBWRNRAHSA-N
• XLogP: 3.46
• TPSA: 180.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.66
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R,7S)-7-[(3E)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-methoxyimino-2-oxopropyl]-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6R,7S)-7-[(3E)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-methoxyimino-2-oxopropyl]-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 123990012) is benzhydryl (6R,7S)-7-[(3E)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-methoxyimino-2-oxopropyl]-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6R,7S)-7-[(3E)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-methoxyimino-2-oxopropyl]-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6R,7S)-7-[(3E)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-methoxyimino-2-oxopropyl]-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CO/N=C(/C(=O)C[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(OS(=O)(=O)C(F)(F)F)CC[C@H]12)c1nsc(N)n1.

What is the InChIKey of benzhydryl (6R,7S)-7-[(3E)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-methoxyimino-2-oxopropyl]-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is HFFGQKCSSSSFOD-DBWRNRAHSA-N. The full InChI is InChI=1S/C28H24F3N5O8S2/c1-42-34-21(24-33-27(32)45-35-24)19(37)14-17-18-12-13-20(44-46(40,41)28(29,30)31)22(36(18)25(17)38)26(39)43-23(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,17-18,23H,12-14H2,1H3,(H2,32,33,35)/b34-21-/t17-,18+/m0/s1.

What are the key properties of benzhydryl (6R,7S)-7-[(3E)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-methoxyimino-2-oxopropyl]-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6R,7S)-7-[(3E)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-methoxyimino-2-oxopropyl]-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 679.66 g/mol, XLogP of 3.46, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R,7S)-7-[(3E)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-methoxyimino-2-oxopropyl]-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 123990012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).