[2-(4-bromophenyl)-2-oxoethyl] (6S)-7-[[2-(4-chlorophenyl)acetyl]amino]-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

C24H20BrClN2O6S — CID 22798009

About [2-(4-bromophenyl)-2-oxoethyl] (6S)-7-[[2-(4-chlorophenyl)acetyl]amino]-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

[2-(4-bromophenyl)-2-oxoethyl] (6S)-7-[[2-(4-chlorophenyl)acetyl]amino]-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate (PubChem CID 22798009) has the molecular formula C24H20BrClN2O6S and a molecular weight of 579.86 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] (6S)-7-[[2-(4-chlorophenyl)acetyl]amino]-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate.

Molecular Properties

• Compound Name: [2-(4-bromophenyl)-2-oxoethyl] (6S)-7-[[2-(4-chlorophenyl)acetyl]amino]-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
• PubChem CID: 22798009
• Molecular Formula: C24H20BrClN2O6S
• Molecular Weight: 579.86 g/mol
• Exact Mass: 577.99
• IUPAC Name: [2-(4-bromophenyl)-2-oxoethyl] (6S)-7-[[2-(4-chlorophenyl)acetyl]amino]-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
• SMILES: C=C1CS(=O)[C@H]2C(NC(=O)Cc3ccc(Cl)cc3)C(=O)N2C1C(=O)OCC(=O)c1ccc(Br)cc1
• InChI: InChI=1S/C24H20BrClN2O6S/c1-13-12-35(33)23-20(27-19(30)10-14-2-8-17(26)9-3-14)22(31)28(23)21(13)24(32)34-11-18(29)15-4-6-16(25)7-5-15/h2-9,20-21,23H,1,10-12H2,(H,27,30)/t20?,21?,23-,35?/m0/s1
• InChIKey: TVVAHAXIALPPIL-QPRYHBLNSA-N
• XLogP: 2.41
• TPSA: 109.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.86
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] (6S)-7-[[2-(4-chlorophenyl)acetyl]amino]-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?

The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] (6S)-7-[[2-(4-chlorophenyl)acetyl]amino]-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate (CID 22798009) is [2-(4-bromophenyl)-2-oxoethyl] (6S)-7-[[2-(4-chlorophenyl)acetyl]amino]-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate.

What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] (6S)-7-[[2-(4-chlorophenyl)acetyl]amino]-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?

The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] (6S)-7-[[2-(4-chlorophenyl)acetyl]amino]-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate is C=C1CS(=O)[C@H]2C(NC(=O)Cc3ccc(Cl)cc3)C(=O)N2C1C(=O)OCC(=O)c1ccc(Br)cc1.

What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] (6S)-7-[[2-(4-chlorophenyl)acetyl]amino]-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?

The InChIKey is TVVAHAXIALPPIL-QPRYHBLNSA-N. The full InChI is InChI=1S/C24H20BrClN2O6S/c1-13-12-35(33)23-20(27-19(30)10-14-2-8-17(26)9-3-14)22(31)28(23)21(13)24(32)34-11-18(29)15-4-6-16(25)7-5-15/h2-9,20-21,23H,1,10-12H2,(H,27,30)/t20?,21?,23-,35?/m0/s1.

What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] (6S)-7-[[2-(4-chlorophenyl)acetyl]amino]-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?

[2-(4-bromophenyl)-2-oxoethyl] (6S)-7-[[2-(4-chlorophenyl)acetyl]amino]-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate has a molecular weight of 579.86 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-bromophenyl)-2-oxoethyl] (6S)-7-[[2-(4-chlorophenyl)acetyl]amino]-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate is sourced from PubChem (CID 22798009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).