5-heptan-2-yl-5-methyl-1,3-thiazolidine-2,4-dione

C11H19NO2S — CID 59950825

IUPAC5-heptan-2-yl-5-methyl-1,3-thiazolidine-2,4-dione
SMILESCCCCCC(C)C1(C)SC(=O)NC1=O
InChIInChI=1S/C11H19NO2S/c1-4-5-6-7-8(2)11(3)9(13)12-10(14)15-11/h8H,4-7H2,1-3H3,(H,12,13,14)
InChIKeyQPWSJEVMJVUEKI-UHFFFAOYSA-N
MW229.34 g/mol
LogP2.94
Rot. Bonds5

About 5-heptan-2-yl-5-methyl-1,3-thiazolidine-2,4-dione

5-heptan-2-yl-5-methyl-1,3-thiazolidine-2,4-dione (PubChem CID 59950825) has the molecular formula C11H19NO2S and a molecular weight of 229.34 g/mol. Its IUPAC name is 5-heptan-2-yl-5-methyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-heptan-2-yl-5-methyl-1,3-thiazolidine-2,4-dione
PubChem CID59950825
Molecular FormulaC11H19NO2S
Molecular Weight229.34 g/mol
Exact Mass229.11
IUPAC Name5-heptan-2-yl-5-methyl-1,3-thiazolidine-2,4-dione
SMILESCCCCCC(C)C1(C)SC(=O)NC1=O
InChIInChI=1S/C11H19NO2S/c1-4-5-6-7-8(2)11(3)9(13)12-10(14)15-11/h8H,4-7H2,1-3H3,(H,12,13,14)
InChIKeyQPWSJEVMJVUEKI-UHFFFAOYSA-N
XLogP2.94
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.34
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-heptan-2-yl-5-methyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-heptan-2-yl-5-methyl-1,3-thiazolidine-2,4-dione (CID 59950825) is 5-heptan-2-yl-5-methyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-heptan-2-yl-5-methyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-heptan-2-yl-5-methyl-1,3-thiazolidine-2,4-dione is CCCCCC(C)C1(C)SC(=O)NC1=O.
What is the InChIKey of 5-heptan-2-yl-5-methyl-1,3-thiazolidine-2,4-dione?
The InChIKey is QPWSJEVMJVUEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2S/c1-4-5-6-7-8(2)11(3)9(13)12-10(14)15-11/h8H,4-7H2,1-3H3,(H,12,13,14).
What are the key properties of 5-heptan-2-yl-5-methyl-1,3-thiazolidine-2,4-dione?
5-heptan-2-yl-5-methyl-1,3-thiazolidine-2,4-dione has a molecular weight of 229.34 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-heptan-2-yl-5-methyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 59950825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).