5-but-3-ynyl-1,3-thiazolidine-2,4-dione

C7H7NO2S — CID 144561886

IUPAC5-but-3-ynyl-1,3-thiazolidine-2,4-dione
SMILESC#CCCC1SC(=O)NC1=O
InChIInChI=1S/C7H7NO2S/c1-2-3-4-5-6(9)8-7(10)11-5/h1,5H,3-4H2,(H,8,9,10)
InChIKeyZNWMEQSSCIUWQK-UHFFFAOYSA-N
MW169.20 g/mol
LogP0.75
Rot. Bonds2

About 5-but-3-ynyl-1,3-thiazolidine-2,4-dione

5-but-3-ynyl-1,3-thiazolidine-2,4-dione (PubChem CID 144561886) has the molecular formula C7H7NO2S and a molecular weight of 169.20 g/mol. Its IUPAC name is 5-but-3-ynyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-but-3-ynyl-1,3-thiazolidine-2,4-dione
PubChem CID144561886
Molecular FormulaC7H7NO2S
Molecular Weight169.20 g/mol
Exact Mass169.02
IUPAC Name5-but-3-ynyl-1,3-thiazolidine-2,4-dione
SMILESC#CCCC1SC(=O)NC1=O
InChIInChI=1S/C7H7NO2S/c1-2-3-4-5-6(9)8-7(10)11-5/h1,5H,3-4H2,(H,8,9,10)
InChIKeyZNWMEQSSCIUWQK-UHFFFAOYSA-N
XLogP0.75
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.20
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-but-3-ynyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-but-3-ynyl-1,3-thiazolidine-2,4-dione (CID 144561886) is 5-but-3-ynyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-but-3-ynyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-but-3-ynyl-1,3-thiazolidine-2,4-dione is C#CCCC1SC(=O)NC1=O.
What is the InChIKey of 5-but-3-ynyl-1,3-thiazolidine-2,4-dione?
The InChIKey is ZNWMEQSSCIUWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2S/c1-2-3-4-5-6(9)8-7(10)11-5/h1,5H,3-4H2,(H,8,9,10).
What are the key properties of 5-but-3-ynyl-1,3-thiazolidine-2,4-dione?
5-but-3-ynyl-1,3-thiazolidine-2,4-dione has a molecular weight of 169.20 g/mol, XLogP of 0.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-3-ynyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 144561886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).