methyl (6S)-7-(1,3-dioxoisoindol-2-yl)-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C16H12N2O6S — CID 70503727

About methyl (6S)-7-(1,3-dioxoisoindol-2-yl)-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

methyl (6S)-7-(1,3-dioxoisoindol-2-yl)-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70503727) has the molecular formula C16H12N2O6S and a molecular weight of 360.35 g/mol. Its IUPAC name is methyl (6S)-7-(1,3-dioxoisoindol-2-yl)-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: methyl (6S)-7-(1,3-dioxoisoindol-2-yl)-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 70503727
• Molecular Formula: C16H12N2O6S
• Molecular Weight: 360.35 g/mol
• Exact Mass: 360.04
• IUPAC Name: methyl (6S)-7-(1,3-dioxoisoindol-2-yl)-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: COC(=O)C1=C(O)CS[C@H]2C(N3C(=O)c4ccccc4C3=O)C(=O)N12
• InChI: InChI=1S/C16H12N2O6S/c1-24-16(23)10-9(19)6-25-15-11(14(22)18(10)15)17-12(20)7-4-2-3-5-8(7)13(17)21/h2-5,11,15,19H,6H2,1H3/t11?,15-/m0/s1
• InChIKey: OGOVBHIDESYCEM-MHTVFEQDSA-N
• XLogP: 0.51
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	360.35
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-7-(1,3-dioxoisoindol-2-yl)-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of methyl (6S)-7-(1,3-dioxoisoindol-2-yl)-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70503727) is methyl (6S)-7-(1,3-dioxoisoindol-2-yl)-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for methyl (6S)-7-(1,3-dioxoisoindol-2-yl)-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for methyl (6S)-7-(1,3-dioxoisoindol-2-yl)-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COC(=O)C1=C(O)CS[C@H]2C(N3C(=O)c4ccccc4C3=O)C(=O)N12.

What is the InChIKey of methyl (6S)-7-(1,3-dioxoisoindol-2-yl)-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is OGOVBHIDESYCEM-MHTVFEQDSA-N. The full InChI is InChI=1S/C16H12N2O6S/c1-24-16(23)10-9(19)6-25-15-11(14(22)18(10)15)17-12(20)7-4-2-3-5-8(7)13(17)21/h2-5,11,15,19H,6H2,1H3/t11?,15-/m0/s1.

What are the key properties of methyl (6S)-7-(1,3-dioxoisoindol-2-yl)-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

methyl (6S)-7-(1,3-dioxoisoindol-2-yl)-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 360.35 g/mol, XLogP of 0.51, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (6S)-7-(1,3-dioxoisoindol-2-yl)-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70503727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).