2-acetyl-5-bromo-1'-methyl-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-2',5'-dione

C13H11BrN2O5S — CID 162350778

IUPAC2-acetyl-5-bromo-1'-methyl-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-2',5'-dione
SMILESCC(=O)N1C2(CC(=O)N(C)C2=O)c2cc(Br)ccc2S1(=O)=O
InChIInChI=1S/C13H11BrN2O5S/c1-7(17)16-13(6-11(18)15(2)12(13)19)9-5-8(14)3-4-10(9)22(16,20)21/h3-5H,6H2,1-2H3
InChIKeyPHJSVASVSDEVCL-UHFFFAOYSA-N
MW387.21 g/mol
LogP0.58
Rot. Bonds

About 2-acetyl-5-bromo-1'-methyl-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-2',5'-dione

2-acetyl-5-bromo-1'-methyl-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-2',5'-dione (PubChem CID 162350778) has the molecular formula C13H11BrN2O5S and a molecular weight of 387.21 g/mol. Its IUPAC name is 2-acetyl-5-bromo-1'-methyl-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-2',5'-dione.

Molecular Properties

Compound Name2-acetyl-5-bromo-1'-methyl-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-2',5'-dione
PubChem CID162350778
Molecular FormulaC13H11BrN2O5S
Molecular Weight387.21 g/mol
Exact Mass385.96
IUPAC Name2-acetyl-5-bromo-1'-methyl-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-2',5'-dione
SMILESCC(=O)N1C2(CC(=O)N(C)C2=O)c2cc(Br)ccc2S1(=O)=O
InChIInChI=1S/C13H11BrN2O5S/c1-7(17)16-13(6-11(18)15(2)12(13)19)9-5-8(14)3-4-10(9)22(16,20)21/h3-5H,6H2,1-2H3
InChIKeyPHJSVASVSDEVCL-UHFFFAOYSA-N
XLogP0.58
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.21
LogP ≤ 50.58
H-Bond Donors ≤ 50
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-acetyl-5-bromo-1'-methyl-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-2',5'-dione?
The IUPAC name of 2-acetyl-5-bromo-1'-methyl-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-2',5'-dione (CID 162350778) is 2-acetyl-5-bromo-1'-methyl-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-2',5'-dione.
What is the SMILES notation for 2-acetyl-5-bromo-1'-methyl-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-2',5'-dione?
The canonical SMILES for 2-acetyl-5-bromo-1'-methyl-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-2',5'-dione is CC(=O)N1C2(CC(=O)N(C)C2=O)c2cc(Br)ccc2S1(=O)=O.
What is the InChIKey of 2-acetyl-5-bromo-1'-methyl-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-2',5'-dione?
The InChIKey is PHJSVASVSDEVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O5S/c1-7(17)16-13(6-11(18)15(2)12(13)19)9-5-8(14)3-4-10(9)22(16,20)21/h3-5H,6H2,1-2H3.
What are the key properties of 2-acetyl-5-bromo-1'-methyl-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-2',5'-dione?
2-acetyl-5-bromo-1'-methyl-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-2',5'-dione has a molecular weight of 387.21 g/mol, XLogP of 0.58, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-5-bromo-1'-methyl-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-2',5'-dione is sourced from PubChem (CID 162350778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).