benzyl 6-(1,3-dioxoisoindol-2-yl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-5-carboxylate

C21H16N2O5S — CID 5211076

IUPACbenzyl 6-(1,3-dioxoisoindol-2-yl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-5-carboxylate
SMILESO=C1c2ccccc2C(=O)N1C1C(=O)N2CCSC12C(=O)OCc1ccccc1
InChIInChI=1S/C21H16N2O5S/c24-17-14-8-4-5-9-15(14)18(25)23(17)16-19(26)22-10-11-29-21(16,22)20(27)28-12-13-6-2-1-3-7-13/h1-9,16H,10-12H2
InChIKeyNVRCDVLPCQPRIE-UHFFFAOYSA-N
MW408.44 g/mol
LogP1.68
Rot. Bonds4

About benzyl 6-(1,3-dioxoisoindol-2-yl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-5-carboxylate

benzyl 6-(1,3-dioxoisoindol-2-yl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-5-carboxylate (PubChem CID 5211076) has the molecular formula C21H16N2O5S and a molecular weight of 408.44 g/mol. Its IUPAC name is benzyl 6-(1,3-dioxoisoindol-2-yl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-5-carboxylate.

Molecular Properties

Compound Namebenzyl 6-(1,3-dioxoisoindol-2-yl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-5-carboxylate
PubChem CID5211076
Molecular FormulaC21H16N2O5S
Molecular Weight408.44 g/mol
Exact Mass408.08
IUPAC Namebenzyl 6-(1,3-dioxoisoindol-2-yl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-5-carboxylate
SMILESO=C1c2ccccc2C(=O)N1C1C(=O)N2CCSC12C(=O)OCc1ccccc1
InChIInChI=1S/C21H16N2O5S/c24-17-14-8-4-5-9-15(14)18(25)23(17)16-19(26)22-10-11-29-21(16,22)20(27)28-12-13-6-2-1-3-7-13/h1-9,16H,10-12H2
InChIKeyNVRCDVLPCQPRIE-UHFFFAOYSA-N
XLogP1.68
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 6-(1,3-dioxoisoindol-2-yl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-5-carboxylate?
The IUPAC name of benzyl 6-(1,3-dioxoisoindol-2-yl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-5-carboxylate (CID 5211076) is benzyl 6-(1,3-dioxoisoindol-2-yl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-5-carboxylate.
What is the SMILES notation for benzyl 6-(1,3-dioxoisoindol-2-yl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-5-carboxylate?
The canonical SMILES for benzyl 6-(1,3-dioxoisoindol-2-yl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-5-carboxylate is O=C1c2ccccc2C(=O)N1C1C(=O)N2CCSC12C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 6-(1,3-dioxoisoindol-2-yl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-5-carboxylate?
The InChIKey is NVRCDVLPCQPRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O5S/c24-17-14-8-4-5-9-15(14)18(25)23(17)16-19(26)22-10-11-29-21(16,22)20(27)28-12-13-6-2-1-3-7-13/h1-9,16H,10-12H2.
What are the key properties of benzyl 6-(1,3-dioxoisoindol-2-yl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-5-carboxylate?
benzyl 6-(1,3-dioxoisoindol-2-yl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-5-carboxylate has a molecular weight of 408.44 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-(1,3-dioxoisoindol-2-yl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-5-carboxylate is sourced from PubChem (CID 5211076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).