[4-(hydroxymethyl)phenyl]methyl 3-(chloromethyl)-8-oxo-7-(2-oxo-3-phenylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C25H24ClNO5S — CID 162293861

About [4-(hydroxymethyl)phenyl]methyl 3-(chloromethyl)-8-oxo-7-(2-oxo-3-phenylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

[4-(hydroxymethyl)phenyl]methyl 3-(chloromethyl)-8-oxo-7-(2-oxo-3-phenylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 162293861) has the molecular formula C25H24ClNO5S and a molecular weight of 485.99 g/mol. Its IUPAC name is [4-(hydroxymethyl)phenyl]methyl 3-(chloromethyl)-8-oxo-7-(2-oxo-3-phenylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: [4-(hydroxymethyl)phenyl]methyl 3-(chloromethyl)-8-oxo-7-(2-oxo-3-phenylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 162293861
• Molecular Formula: C25H24ClNO5S
• Molecular Weight: 485.99 g/mol
• Exact Mass: 485.11
• IUPAC Name: [4-(hydroxymethyl)phenyl]methyl 3-(chloromethyl)-8-oxo-7-(2-oxo-3-phenylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: O=C(Cc1ccccc1)CC1C(=O)N2C(C(=O)OCc3ccc(CO)cc3)=C(CCl)CSC12
• InChI: InChI=1S/C25H24ClNO5S/c26-12-19-15-33-24-21(11-20(29)10-16-4-2-1-3-5-16)23(30)27(24)22(19)25(31)32-14-18-8-6-17(13-28)7-9-18/h1-9,21,24,28H,10-15H2
• InChIKey: KBQRGAJDBNZFAM-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.99
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(hydroxymethyl)phenyl]methyl 3-(chloromethyl)-8-oxo-7-(2-oxo-3-phenylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of [4-(hydroxymethyl)phenyl]methyl 3-(chloromethyl)-8-oxo-7-(2-oxo-3-phenylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 162293861) is [4-(hydroxymethyl)phenyl]methyl 3-(chloromethyl)-8-oxo-7-(2-oxo-3-phenylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for [4-(hydroxymethyl)phenyl]methyl 3-(chloromethyl)-8-oxo-7-(2-oxo-3-phenylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for [4-(hydroxymethyl)phenyl]methyl 3-(chloromethyl)-8-oxo-7-(2-oxo-3-phenylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is O=C(Cc1ccccc1)CC1C(=O)N2C(C(=O)OCc3ccc(CO)cc3)=C(CCl)CSC12.

What is the InChIKey of [4-(hydroxymethyl)phenyl]methyl 3-(chloromethyl)-8-oxo-7-(2-oxo-3-phenylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is KBQRGAJDBNZFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClNO5S/c26-12-19-15-33-24-21(11-20(29)10-16-4-2-1-3-5-16)23(30)27(24)22(19)25(31)32-14-18-8-6-17(13-28)7-9-18/h1-9,21,24,28H,10-15H2.

What are the key properties of [4-(hydroxymethyl)phenyl]methyl 3-(chloromethyl)-8-oxo-7-(2-oxo-3-phenylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

[4-(hydroxymethyl)phenyl]methyl 3-(chloromethyl)-8-oxo-7-(2-oxo-3-phenylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 485.99 g/mol, XLogP of 3.45, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(hydroxymethyl)phenyl]methyl 3-(chloromethyl)-8-oxo-7-(2-oxo-3-phenylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 162293861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).