(2-benzyl-1,1-dioxo-1λ6,2-benzothiazin-4-yl) 2-(2,5-dioxopyrrolidin-1-yl)acetate

C21H18N2O6S — CID 23612106

IUPAC(2-benzyl-1,1-dioxo-1λ6,2-benzothiazin-4-yl) 2-(2,5-dioxopyrrolidin-1-yl)acetate
SMILESO=C(CN1C(=O)CCC1=O)OC1=CN(Cc2ccccc2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C21H18N2O6S/c24-19-10-11-20(25)23(19)14-21(26)29-17-13-22(12-15-6-2-1-3-7-15)30(27,28)18-9-5-4-8-16(17)18/h1-9,13H,10-12,14H2
InChIKeyPDRUIEYWHRKPAG-UHFFFAOYSA-N
MW426.45 g/mol
LogP1.88
Rot. Bonds5

About (2-benzyl-1,1-dioxo-1λ6,2-benzothiazin-4-yl) 2-(2,5-dioxopyrrolidin-1-yl)acetate

(2-benzyl-1,1-dioxo-1λ6,2-benzothiazin-4-yl) 2-(2,5-dioxopyrrolidin-1-yl)acetate (PubChem CID 23612106) has the molecular formula C21H18N2O6S and a molecular weight of 426.45 g/mol. Its IUPAC name is (2-benzyl-1,1-dioxo-1λ6,2-benzothiazin-4-yl) 2-(2,5-dioxopyrrolidin-1-yl)acetate.

Molecular Properties

Compound Name(2-benzyl-1,1-dioxo-1λ6,2-benzothiazin-4-yl) 2-(2,5-dioxopyrrolidin-1-yl)acetate
PubChem CID23612106
Molecular FormulaC21H18N2O6S
Molecular Weight426.45 g/mol
Exact Mass426.09
IUPAC Name(2-benzyl-1,1-dioxo-1λ6,2-benzothiazin-4-yl) 2-(2,5-dioxopyrrolidin-1-yl)acetate
SMILESO=C(CN1C(=O)CCC1=O)OC1=CN(Cc2ccccc2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C21H18N2O6S/c24-19-10-11-20(25)23(19)14-21(26)29-17-13-22(12-15-6-2-1-3-7-15)30(27,28)18-9-5-4-8-16(17)18/h1-9,13H,10-12,14H2
InChIKeyPDRUIEYWHRKPAG-UHFFFAOYSA-N
XLogP1.88
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 51.88
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 (2-benzyl-1,1-dioxo-1λ6,2-benzothiazin-4-yl) 2-(2,5-dioxopyrrolidin-1-yl)acetate?
The IUPAC name of (2-benzyl-1,1-dioxo-1λ6,2-benzothiazin-4-yl) 2-(2,5-dioxopyrrolidin-1-yl)acetate (CID 23612106) is (2-benzyl-1,1-dioxo-1λ6,2-benzothiazin-4-yl) 2-(2,5-dioxopyrrolidin-1-yl)acetate.
What is the SMILES notation for (2-benzyl-1,1-dioxo-1λ6,2-benzothiazin-4-yl) 2-(2,5-dioxopyrrolidin-1-yl)acetate?
The canonical SMILES for (2-benzyl-1,1-dioxo-1λ6,2-benzothiazin-4-yl) 2-(2,5-dioxopyrrolidin-1-yl)acetate is O=C(CN1C(=O)CCC1=O)OC1=CN(Cc2ccccc2)S(=O)(=O)c2ccccc21.
What is the InChIKey of (2-benzyl-1,1-dioxo-1λ6,2-benzothiazin-4-yl) 2-(2,5-dioxopyrrolidin-1-yl)acetate?
The InChIKey is PDRUIEYWHRKPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O6S/c24-19-10-11-20(25)23(19)14-21(26)29-17-13-22(12-15-6-2-1-3-7-15)30(27,28)18-9-5-4-8-16(17)18/h1-9,13H,10-12,14H2.
What are the key properties of (2-benzyl-1,1-dioxo-1λ6,2-benzothiazin-4-yl) 2-(2,5-dioxopyrrolidin-1-yl)acetate?
(2-benzyl-1,1-dioxo-1λ6,2-benzothiazin-4-yl) 2-(2,5-dioxopyrrolidin-1-yl)acetate has a molecular weight of 426.45 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzyl-1,1-dioxo-1λ6,2-benzothiazin-4-yl) 2-(2,5-dioxopyrrolidin-1-yl)acetate is sourced from PubChem (CID 23612106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).