3-prop-2-ynyl-1,3-thiazolidine-2,4-dione

C6H5NO2S — CID 19712409

IUPAC3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
SMILESC#CCN1C(=O)CSC1=O
InChIInChI=1S/C6H5NO2S/c1-2-3-7-5(8)4-10-6(7)9/h1H,3-4H2
InChIKeyAGUSZZRAQMEXDZ-UHFFFAOYSA-N
MW155.18 g/mol
LogP0.31
Rot. Bonds1

About 3-prop-2-ynyl-1,3-thiazolidine-2,4-dione

3-prop-2-ynyl-1,3-thiazolidine-2,4-dione (PubChem CID 19712409) has the molecular formula C6H5NO2S and a molecular weight of 155.18 g/mol. Its IUPAC name is 3-prop-2-ynyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
PubChem CID19712409
Molecular FormulaC6H5NO2S
Molecular Weight155.18 g/mol
Exact Mass155.00
IUPAC Name3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
SMILESC#CCN1C(=O)CSC1=O
InChIInChI=1S/C6H5NO2S/c1-2-3-7-5(8)4-10-6(7)9/h1H,3-4H2
InChIKeyAGUSZZRAQMEXDZ-UHFFFAOYSA-N
XLogP0.31
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.18
LogP ≤ 50.31
H-Bond Donors ≤ 50
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 3-prop-2-ynyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-prop-2-ynyl-1,3-thiazolidine-2,4-dione (CID 19712409) is 3-prop-2-ynyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-prop-2-ynyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-prop-2-ynyl-1,3-thiazolidine-2,4-dione is C#CCN1C(=O)CSC1=O.
What is the InChIKey of 3-prop-2-ynyl-1,3-thiazolidine-2,4-dione?
The InChIKey is AGUSZZRAQMEXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO2S/c1-2-3-7-5(8)4-10-6(7)9/h1H,3-4H2.
What are the key properties of 3-prop-2-ynyl-1,3-thiazolidine-2,4-dione?
3-prop-2-ynyl-1,3-thiazolidine-2,4-dione has a molecular weight of 155.18 g/mol, XLogP of 0.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-ynyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 19712409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).