benzhydryl (6R,7Z)-3-(acetyloxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C28H29N3O7S — CID 154502833

About benzhydryl (6R,7Z)-3-(acetyloxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R,7Z)-3-(acetyloxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 154502833) has the molecular formula C28H29N3O7S and a molecular weight of 551.62 g/mol. Its IUPAC name is benzhydryl (6R,7Z)-3-(acetyloxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R,7Z)-3-(acetyloxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 154502833
• Molecular Formula: C28H29N3O7S
• Molecular Weight: 551.62 g/mol
• Exact Mass: 551.17
• IUPAC Name: benzhydryl (6R,7Z)-3-(acetyloxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]-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(=N/NC(=O)OC(C)(C)C)[C@H]2SC1
• InChI: InChI=1S/C28H29N3O7S/c1-17(32)36-15-20-16-39-25-21(29-30-27(35)38-28(2,3)4)24(33)31(25)22(20)26(34)37-23(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,23,25H,15-16H2,1-4H3,(H,30,35)/b29-21-/t25-/m1/s1
• InChIKey: SJCZWNFEMRHKDD-ZBYZGLKJSA-N
• XLogP: 3.93
• TPSA: 123.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.62
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 (6R,7Z)-3-(acetyloxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6R,7Z)-3-(acetyloxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 154502833) is benzhydryl (6R,7Z)-3-(acetyloxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6R,7Z)-3-(acetyloxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6R,7Z)-3-(acetyloxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]-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(=N/NC(=O)OC(C)(C)C)[C@H]2SC1.

What is the InChIKey of benzhydryl (6R,7Z)-3-(acetyloxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is SJCZWNFEMRHKDD-ZBYZGLKJSA-N. The full InChI is InChI=1S/C28H29N3O7S/c1-17(32)36-15-20-16-39-25-21(29-30-27(35)38-28(2,3)4)24(33)31(25)22(20)26(34)37-23(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,23,25H,15-16H2,1-4H3,(H,30,35)/b29-21-/t25-/m1/s1.

What are the key properties of benzhydryl (6R,7Z)-3-(acetyloxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6R,7Z)-3-(acetyloxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 551.62 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R,7Z)-3-(acetyloxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 154502833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).