benzhydryl 3-(hydroxymethyl)-5,5,8-trioxo-7-propan-2-ylidene-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C24H23NO6S — CID 21138930

About benzhydryl 3-(hydroxymethyl)-5,5,8-trioxo-7-propan-2-ylidene-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl 3-(hydroxymethyl)-5,5,8-trioxo-7-propan-2-ylidene-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 21138930) has the molecular formula C24H23NO6S and a molecular weight of 453.52 g/mol. Its IUPAC name is benzhydryl 3-(hydroxymethyl)-5,5,8-trioxo-7-propan-2-ylidene-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl 3-(hydroxymethyl)-5,5,8-trioxo-7-propan-2-ylidene-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 21138930
• Molecular Formula: C24H23NO6S
• Molecular Weight: 453.52 g/mol
• Exact Mass: 453.12
• IUPAC Name: benzhydryl 3-(hydroxymethyl)-5,5,8-trioxo-7-propan-2-ylidene-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(C)=C1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(CO)CS(=O)(=O)C12
• InChI: InChI=1S/C24H23NO6S/c1-15(2)19-22(27)25-20(18(13-26)14-32(29,30)23(19)25)24(28)31-21(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,21,23,26H,13-14H2,1-2H3
• InChIKey: YBOGDDTVMMLRME-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 100.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.52
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl 3-(hydroxymethyl)-5,5,8-trioxo-7-propan-2-ylidene-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl 3-(hydroxymethyl)-5,5,8-trioxo-7-propan-2-ylidene-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 21138930) is benzhydryl 3-(hydroxymethyl)-5,5,8-trioxo-7-propan-2-ylidene-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl 3-(hydroxymethyl)-5,5,8-trioxo-7-propan-2-ylidene-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl 3-(hydroxymethyl)-5,5,8-trioxo-7-propan-2-ylidene-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(C)=C1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(CO)CS(=O)(=O)C12.

What is the InChIKey of benzhydryl 3-(hydroxymethyl)-5,5,8-trioxo-7-propan-2-ylidene-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is YBOGDDTVMMLRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO6S/c1-15(2)19-22(27)25-20(18(13-26)14-32(29,30)23(19)25)24(28)31-21(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,21,23,26H,13-14H2,1-2H3.

What are the key properties of benzhydryl 3-(hydroxymethyl)-5,5,8-trioxo-7-propan-2-ylidene-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl 3-(hydroxymethyl)-5,5,8-trioxo-7-propan-2-ylidene-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 453.52 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl 3-(hydroxymethyl)-5,5,8-trioxo-7-propan-2-ylidene-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 21138930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).