benzhydryl (6R)-3-(acetyloxymethyl)-7-benzyl-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C37H31N3O7S — CID 54124184

About benzhydryl (6R)-3-(acetyloxymethyl)-7-benzyl-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R)-3-(acetyloxymethyl)-7-benzyl-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 54124184) has the molecular formula C37H31N3O7S and a molecular weight of 661.74 g/mol. Its IUPAC name is benzhydryl (6R)-3-(acetyloxymethyl)-7-benzyl-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R)-3-(acetyloxymethyl)-7-benzyl-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 54124184
• Molecular Formula: C37H31N3O7S
• Molecular Weight: 661.74 g/mol
• Exact Mass: 661.19
• IUPAC Name: benzhydryl (6R)-3-(acetyloxymethyl)-7-benzyl-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(=O)OCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(Cc3ccccc3)(/N=C/c3ccc([N+](=O)[O-])cc3)[C@H]2SC1
• InChI: InChI=1S/C37H31N3O7S/c1-25(41)46-23-30-24-48-36-37(21-26-11-5-2-6-12-26,38-22-27-17-19-31(20-18-27)40(44)45)35(43)39(36)32(30)34(42)47-33(28-13-7-3-8-14-28)29-15-9-4-10-16-29/h2-20,22,33,36H,21,23-24H2,1H3/b38-22+/t36-,37?/m1/s1
• InChIKey: NPUYMAGAMQZXQT-GFTGNCFESA-N
• XLogP: 6.06
• TPSA: 128.41 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.74
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R)-3-(acetyloxymethyl)-7-benzyl-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6R)-3-(acetyloxymethyl)-7-benzyl-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 54124184) is benzhydryl (6R)-3-(acetyloxymethyl)-7-benzyl-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6R)-3-(acetyloxymethyl)-7-benzyl-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6R)-3-(acetyloxymethyl)-7-benzyl-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)OCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(Cc3ccccc3)(/N=C/c3ccc([N+](=O)[O-])cc3)[C@H]2SC1.

What is the InChIKey of benzhydryl (6R)-3-(acetyloxymethyl)-7-benzyl-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is NPUYMAGAMQZXQT-GFTGNCFESA-N. The full InChI is InChI=1S/C37H31N3O7S/c1-25(41)46-23-30-24-48-36-37(21-26-11-5-2-6-12-26,38-22-27-17-19-31(20-18-27)40(44)45)35(43)39(36)32(30)34(42)47-33(28-13-7-3-8-14-28)29-15-9-4-10-16-29/h2-20,22,33,36H,21,23-24H2,1H3/b38-22+/t36-,37?/m1/s1.

What are the key properties of benzhydryl (6R)-3-(acetyloxymethyl)-7-benzyl-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6R)-3-(acetyloxymethyl)-7-benzyl-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 661.74 g/mol, XLogP of 6.06, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R)-3-(acetyloxymethyl)-7-benzyl-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 54124184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).