(2,5-dioxopyrrolidin-1-yl) 1,1,3-trioxo-1,2-benzothiazole-2-carboxylate

C12H8N2O7S — CID 134239796

IUPAC(2,5-dioxopyrrolidin-1-yl) 1,1,3-trioxo-1,2-benzothiazole-2-carboxylate
SMILESO=C1CCC(=O)N1OC(=O)N1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C12H8N2O7S/c15-9-5-6-10(16)13(9)21-12(18)14-11(17)7-3-1-2-4-8(7)22(14,19)20/h1-4H,5-6H2
InChIKeyNYUMXRBQXJLHND-UHFFFAOYSA-N
MW324.27 g/mol
LogP0.03
Rot. Bonds1

About (2,5-dioxopyrrolidin-1-yl) 1,1,3-trioxo-1,2-benzothiazole-2-carboxylate

(2,5-dioxopyrrolidin-1-yl) 1,1,3-trioxo-1,2-benzothiazole-2-carboxylate (PubChem CID 134239796) has the molecular formula C12H8N2O7S and a molecular weight of 324.27 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 1,1,3-trioxo-1,2-benzothiazole-2-carboxylate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 1,1,3-trioxo-1,2-benzothiazole-2-carboxylate
PubChem CID134239796
Molecular FormulaC12H8N2O7S
Molecular Weight324.27 g/mol
Exact Mass324.01
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 1,1,3-trioxo-1,2-benzothiazole-2-carboxylate
SMILESO=C1CCC(=O)N1OC(=O)N1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C12H8N2O7S/c15-9-5-6-10(16)13(9)21-12(18)14-11(17)7-3-1-2-4-8(7)22(14,19)20/h1-4H,5-6H2
InChIKeyNYUMXRBQXJLHND-UHFFFAOYSA-N
XLogP0.03
TPSA118.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.27
LogP ≤ 50.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl 1,1,3-trioxo-1,2-benzothiazole-2-carboxylate
CID 134239638
2-benzoyl-1,1-dioxo-1,2-benzothiazol-3-one
CID 569566
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)prop-2-enamide
CID 68655253
2-butanoyl-1,1-dioxo-1,2-benzothiazol-3-one
CID 66664926
3-(1,1,3-trioxo-1,2-benzothiazole-2-carbonyl)cyclohexane-1,2-dione
CID 18475308
2-(2-ethylbutanoyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 67684629
2-(3-methoxybenzoyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 70586777
8-oxo-8-(1,1,3-trioxo-1,2-benzothiazol-2-yl)octanoyl chloride
CID 11739822
2-(3-bromobenzoyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 176734553
2-[2-(4-chlorophenyl)acetyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 175283369
N-(4-chlorophenyl)-1,1,3-trioxo-1,2-benzothiazole-2-carboxamide
CID 139811353
4-[2-oxo-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethoxy]benzonitrile
CID 2374488

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 1,1,3-trioxo-1,2-benzothiazole-2-carboxylate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 1,1,3-trioxo-1,2-benzothiazole-2-carboxylate (CID 134239796) is (2,5-dioxopyrrolidin-1-yl) 1,1,3-trioxo-1,2-benzothiazole-2-carboxylate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 1,1,3-trioxo-1,2-benzothiazole-2-carboxylate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 1,1,3-trioxo-1,2-benzothiazole-2-carboxylate is O=C1CCC(=O)N1OC(=O)N1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 1,1,3-trioxo-1,2-benzothiazole-2-carboxylate?
The InChIKey is NYUMXRBQXJLHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O7S/c15-9-5-6-10(16)13(9)21-12(18)14-11(17)7-3-1-2-4-8(7)22(14,19)20/h1-4H,5-6H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 1,1,3-trioxo-1,2-benzothiazole-2-carboxylate?
(2,5-dioxopyrrolidin-1-yl) 1,1,3-trioxo-1,2-benzothiazole-2-carboxylate has a molecular weight of 324.27 g/mol, XLogP of 0.03, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 1,1,3-trioxo-1,2-benzothiazole-2-carboxylate is sourced from PubChem (CID 134239796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).