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

C23H16N2O6S — CID 100925566

IUPACmethyl 6-benzoyl-7-(1,3-dioxoisoindol-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate
SMILESCOC(=O)C1=CN2C(=O)C(N3C(=O)c4ccccc4C3=O)C2(C(=O)c2ccccc2)SC1
InChIInChI=1S/C23H16N2O6S/c1-31-22(30)14-11-24-21(29)17(25-19(27)15-9-5-6-10-16(15)20(25)28)23(24,32-12-14)18(26)13-7-3-2-4-8-13/h2-11,17H,12H2,1H3
InChIKeyJZOFGNZQZQDJPE-UHFFFAOYSA-N
MW448.46 g/mol
LogP1.88
Rot. Bonds4

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

methyl 6-benzoyl-7-(1,3-dioxoisoindol-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate (PubChem CID 100925566) has the molecular formula C23H16N2O6S and a molecular weight of 448.46 g/mol. Its IUPAC name is methyl 6-benzoyl-7-(1,3-dioxoisoindol-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-benzoyl-7-(1,3-dioxoisoindol-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate
PubChem CID100925566
Molecular FormulaC23H16N2O6S
Molecular Weight448.46 g/mol
Exact Mass448.07
IUPAC Namemethyl 6-benzoyl-7-(1,3-dioxoisoindol-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate
SMILESCOC(=O)C1=CN2C(=O)C(N3C(=O)c4ccccc4C3=O)C2(C(=O)c2ccccc2)SC1
InChIInChI=1S/C23H16N2O6S/c1-31-22(30)14-11-24-21(29)17(25-19(27)15-9-5-6-10-16(15)20(25)28)23(24,32-12-14)18(26)13-7-3-2-4-8-13/h2-11,17H,12H2,1H3
InChIKeyJZOFGNZQZQDJPE-UHFFFAOYSA-N
XLogP1.88
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.46
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-benzoyl-7-(1,3-dioxoisoindol-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate?
The IUPAC name of methyl 6-benzoyl-7-(1,3-dioxoisoindol-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate (CID 100925566) is methyl 6-benzoyl-7-(1,3-dioxoisoindol-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate.
What is the SMILES notation for methyl 6-benzoyl-7-(1,3-dioxoisoindol-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate?
The canonical SMILES for methyl 6-benzoyl-7-(1,3-dioxoisoindol-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate is COC(=O)C1=CN2C(=O)C(N3C(=O)c4ccccc4C3=O)C2(C(=O)c2ccccc2)SC1.
What is the InChIKey of methyl 6-benzoyl-7-(1,3-dioxoisoindol-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate?
The InChIKey is JZOFGNZQZQDJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O6S/c1-31-22(30)14-11-24-21(29)17(25-19(27)15-9-5-6-10-16(15)20(25)28)23(24,32-12-14)18(26)13-7-3-2-4-8-13/h2-11,17H,12H2,1H3.
What are the key properties of methyl 6-benzoyl-7-(1,3-dioxoisoindol-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate?
methyl 6-benzoyl-7-(1,3-dioxoisoindol-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate has a molecular weight of 448.46 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-benzoyl-7-(1,3-dioxoisoindol-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate is sourced from PubChem (CID 100925566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).