2-[[3-[(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]methyl]isoindole-1,3-dione

C18H15N3O5S — CID 67138981

IUPAC2-[[3-[(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]methyl]isoindole-1,3-dione
SMILESO=C1CN(Cc2cccc(CN3C(=O)c4ccccc4C3=O)c2)S(=O)(=O)N1
InChIInChI=1S/C18H15N3O5S/c22-16-11-20(27(25,26)19-16)9-12-4-3-5-13(8-12)10-21-17(23)14-6-1-2-7-15(14)18(21)24/h1-8H,9-11H2,(H,19,22)
InChIKeyFDUWGORELVSKOM-UHFFFAOYSA-N
MW385.40 g/mol
LogP0.66
Rot. Bonds4

About 2-[[3-[(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]methyl]isoindole-1,3-dione

2-[[3-[(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]methyl]isoindole-1,3-dione (PubChem CID 67138981) has the molecular formula C18H15N3O5S and a molecular weight of 385.40 g/mol. Its IUPAC name is 2-[[3-[(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[3-[(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]methyl]isoindole-1,3-dione
PubChem CID67138981
Molecular FormulaC18H15N3O5S
Molecular Weight385.40 g/mol
Exact Mass385.07
IUPAC Name2-[[3-[(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]methyl]isoindole-1,3-dione
SMILESO=C1CN(Cc2cccc(CN3C(=O)c4ccccc4C3=O)c2)S(=O)(=O)N1
InChIInChI=1S/C18H15N3O5S/c22-16-11-20(27(25,26)19-16)9-12-4-3-5-13(8-12)10-21-17(23)14-6-1-2-7-15(14)18(21)24/h1-8H,9-11H2,(H,19,22)
InChIKeyFDUWGORELVSKOM-UHFFFAOYSA-N
XLogP0.66
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[3-[(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]methyl]isoindole-1,3-dione (CID 67138981) is 2-[[3-[(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[3-[(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[3-[(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]methyl]isoindole-1,3-dione is O=C1CN(Cc2cccc(CN3C(=O)c4ccccc4C3=O)c2)S(=O)(=O)N1.
What is the InChIKey of 2-[[3-[(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]methyl]isoindole-1,3-dione?
The InChIKey is FDUWGORELVSKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O5S/c22-16-11-20(27(25,26)19-16)9-12-4-3-5-13(8-12)10-21-17(23)14-6-1-2-7-15(14)18(21)24/h1-8H,9-11H2,(H,19,22).
What are the key properties of 2-[[3-[(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]methyl]isoindole-1,3-dione?
2-[[3-[(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]methyl]isoindole-1,3-dione has a molecular weight of 385.40 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 67138981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).