3-(azet-2-ylsulfanyl)-4-(2,5-dioxopyrrolidin-1-yl)azete-2-carboxylic acid

C11H7N3O4S — CID 67825459

IUPAC3-(azet-2-ylsulfanyl)-4-(2,5-dioxopyrrolidin-1-yl)azete-2-carboxylic acid
SMILESO=C(O)C1=NC(N2C(=O)CCC2=O)=C1SC1=NC=C1
InChIInChI=1S/C11H7N3O4S/c15-6-1-2-7(16)14(6)10-9(8(13-10)11(17)18)19-5-3-4-12-5/h3-4H,1-2H2,(H,17,18)
InChIKeyGKPIHHHYACEXMM-UHFFFAOYSA-N
MW277.26 g/mol
LogP0.50
Rot. Bonds3

About 3-(azet-2-ylsulfanyl)-4-(2,5-dioxopyrrolidin-1-yl)azete-2-carboxylic acid

3-(azet-2-ylsulfanyl)-4-(2,5-dioxopyrrolidin-1-yl)azete-2-carboxylic acid (PubChem CID 67825459) has the molecular formula C11H7N3O4S and a molecular weight of 277.26 g/mol. Its IUPAC name is 3-(azet-2-ylsulfanyl)-4-(2,5-dioxopyrrolidin-1-yl)azete-2-carboxylic acid.

Molecular Properties

Compound Name3-(azet-2-ylsulfanyl)-4-(2,5-dioxopyrrolidin-1-yl)azete-2-carboxylic acid
PubChem CID67825459
Molecular FormulaC11H7N3O4S
Molecular Weight277.26 g/mol
Exact Mass277.02
IUPAC Name3-(azet-2-ylsulfanyl)-4-(2,5-dioxopyrrolidin-1-yl)azete-2-carboxylic acid
SMILESO=C(O)C1=NC(N2C(=O)CCC2=O)=C1SC1=NC=C1
InChIInChI=1S/C11H7N3O4S/c15-6-1-2-7(16)14(6)10-9(8(13-10)11(17)18)19-5-3-4-12-5/h3-4H,1-2H2,(H,17,18)
InChIKeyGKPIHHHYACEXMM-UHFFFAOYSA-N
XLogP0.50
TPSA99.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.26
LogP ≤ 50.50
H-Bond Donors ≤ 51
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 3-(azet-2-ylsulfanyl)-4-(2,5-dioxopyrrolidin-1-yl)azete-2-carboxylic acid?
The IUPAC name of 3-(azet-2-ylsulfanyl)-4-(2,5-dioxopyrrolidin-1-yl)azete-2-carboxylic acid (CID 67825459) is 3-(azet-2-ylsulfanyl)-4-(2,5-dioxopyrrolidin-1-yl)azete-2-carboxylic acid.
What is the SMILES notation for 3-(azet-2-ylsulfanyl)-4-(2,5-dioxopyrrolidin-1-yl)azete-2-carboxylic acid?
The canonical SMILES for 3-(azet-2-ylsulfanyl)-4-(2,5-dioxopyrrolidin-1-yl)azete-2-carboxylic acid is O=C(O)C1=NC(N2C(=O)CCC2=O)=C1SC1=NC=C1.
What is the InChIKey of 3-(azet-2-ylsulfanyl)-4-(2,5-dioxopyrrolidin-1-yl)azete-2-carboxylic acid?
The InChIKey is GKPIHHHYACEXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N3O4S/c15-6-1-2-7(16)14(6)10-9(8(13-10)11(17)18)19-5-3-4-12-5/h3-4H,1-2H2,(H,17,18).
What are the key properties of 3-(azet-2-ylsulfanyl)-4-(2,5-dioxopyrrolidin-1-yl)azete-2-carboxylic acid?
3-(azet-2-ylsulfanyl)-4-(2,5-dioxopyrrolidin-1-yl)azete-2-carboxylic acid has a molecular weight of 277.26 g/mol, XLogP of 0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azet-2-ylsulfanyl)-4-(2,5-dioxopyrrolidin-1-yl)azete-2-carboxylic acid is sourced from PubChem (CID 67825459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).