benzhydryl 8-oxo-7-[[(E)-1-[(2-phenylacetyl)amino]propan-2-ylideneamino]oxymethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C32H31N3O5S — CID 139641062

About benzhydryl 8-oxo-7-[[(E)-1-[(2-phenylacetyl)amino]propan-2-ylideneamino]oxymethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl 8-oxo-7-[[(E)-1-[(2-phenylacetyl)amino]propan-2-ylideneamino]oxymethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 139641062) has the molecular formula C32H31N3O5S and a molecular weight of 569.68 g/mol. Its IUPAC name is benzhydryl 8-oxo-7-[[(E)-1-[(2-phenylacetyl)amino]propan-2-ylideneamino]oxymethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl 8-oxo-7-[[(E)-1-[(2-phenylacetyl)amino]propan-2-ylideneamino]oxymethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 139641062
• Molecular Formula: C32H31N3O5S
• Molecular Weight: 569.68 g/mol
• Exact Mass: 569.20
• IUPAC Name: benzhydryl 8-oxo-7-[[(E)-1-[(2-phenylacetyl)amino]propan-2-ylideneamino]oxymethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: C/C(CNC(=O)Cc1ccccc1)=N\OCC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=CCSC12
• InChI: InChI=1S/C32H31N3O5S/c1-22(20-33-28(36)19-23-11-5-2-6-12-23)34-39-21-26-30(37)35-27(17-18-41-31(26)35)32(38)40-29(24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-17,26,29,31H,18-21H2,1H3,(H,33,36)/b34-22+
• InChIKey: WFCYSGQBXJHCST-PPOKSSTKSA-N
• XLogP: 4.49
• TPSA: 97.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.68
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl 8-oxo-7-[[(E)-1-[(2-phenylacetyl)amino]propan-2-ylideneamino]oxymethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl 8-oxo-7-[[(E)-1-[(2-phenylacetyl)amino]propan-2-ylideneamino]oxymethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 139641062) is benzhydryl 8-oxo-7-[[(E)-1-[(2-phenylacetyl)amino]propan-2-ylideneamino]oxymethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl 8-oxo-7-[[(E)-1-[(2-phenylacetyl)amino]propan-2-ylideneamino]oxymethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl 8-oxo-7-[[(E)-1-[(2-phenylacetyl)amino]propan-2-ylideneamino]oxymethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is C/C(CNC(=O)Cc1ccccc1)=N\OCC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=CCSC12.

What is the InChIKey of benzhydryl 8-oxo-7-[[(E)-1-[(2-phenylacetyl)amino]propan-2-ylideneamino]oxymethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is WFCYSGQBXJHCST-PPOKSSTKSA-N. The full InChI is InChI=1S/C32H31N3O5S/c1-22(20-33-28(36)19-23-11-5-2-6-12-23)34-39-21-26-30(37)35-27(17-18-41-31(26)35)32(38)40-29(24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-17,26,29,31H,18-21H2,1H3,(H,33,36)/b34-22+.

What are the key properties of benzhydryl 8-oxo-7-[[(E)-1-[(2-phenylacetyl)amino]propan-2-ylideneamino]oxymethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl 8-oxo-7-[[(E)-1-[(2-phenylacetyl)amino]propan-2-ylideneamino]oxymethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 569.68 g/mol, XLogP of 4.49, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl 8-oxo-7-[[(E)-1-[(2-phenylacetyl)amino]propan-2-ylideneamino]oxymethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 139641062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).