N-(1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)acetamide

C13H11N3O3S — CID 5215615

IUPACN-(1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)acetamide
SMILESO=C(CN1C(=O)CCC1=O)Nc1nc2ccccc2s1
InChIInChI=1S/C13H11N3O3S/c17-10(7-16-11(18)5-6-12(16)19)15-13-14-8-3-1-2-4-9(8)20-13/h1-4H,5-7H2,(H,14,15,17)
InChIKeySGLTYDCNXMEVRM-UHFFFAOYSA-N
MW289.32 g/mol
LogP1.38
Rot. Bonds3

About N-(1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)acetamide

N-(1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)acetamide (PubChem CID 5215615) has the molecular formula C13H11N3O3S and a molecular weight of 289.32 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)acetamide
PubChem CID5215615
Molecular FormulaC13H11N3O3S
Molecular Weight289.32 g/mol
Exact Mass289.05
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)acetamide
SMILESO=C(CN1C(=O)CCC1=O)Nc1nc2ccccc2s1
InChIInChI=1S/C13H11N3O3S/c17-10(7-16-11(18)5-6-12(16)19)15-13-14-8-3-1-2-4-9(8)20-13/h1-4H,5-7H2,(H,14,15,17)
InChIKeySGLTYDCNXMEVRM-UHFFFAOYSA-N
XLogP1.38
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 51.38
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 N-(1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)acetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)acetamide (CID 5215615) is N-(1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)acetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)acetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)acetamide is O=C(CN1C(=O)CCC1=O)Nc1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)acetamide?
The InChIKey is SGLTYDCNXMEVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3S/c17-10(7-16-11(18)5-6-12(16)19)15-13-14-8-3-1-2-4-9(8)20-13/h1-4H,5-7H2,(H,14,15,17).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)acetamide?
N-(1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)acetamide has a molecular weight of 289.32 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)acetamide is sourced from PubChem (CID 5215615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).