5-[[2-(3-fluoropiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C13H13FN4O2S — CID 75991971

IUPAC5-[[2-(3-fluoropiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=Cc2ccnc(N3CCCC(F)C3)n2)S1
InChIInChI=1S/C13H13FN4O2S/c14-8-2-1-5-18(7-8)12-15-4-3-9(16-12)6-10-11(19)17-13(20)21-10/h3-4,6,8H,1-2,5,7H2,(H,17,19,20)
InChIKeyIYAWJRGDHBVASX-UHFFFAOYSA-N
MW308.34 g/mol
LogP1.74
Rot. Bonds2

About 5-[[2-(3-fluoropiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

5-[[2-(3-fluoropiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 75991971) has the molecular formula C13H13FN4O2S and a molecular weight of 308.34 g/mol. Its IUPAC name is 5-[[2-(3-fluoropiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[2-(3-fluoropiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID75991971
Molecular FormulaC13H13FN4O2S
Molecular Weight308.34 g/mol
Exact Mass308.07
IUPAC Name5-[[2-(3-fluoropiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=Cc2ccnc(N3CCCC(F)C3)n2)S1
InChIInChI=1S/C13H13FN4O2S/c14-8-2-1-5-18(7-8)12-15-4-3-9(16-12)6-10-11(19)17-13(20)21-10/h3-4,6,8H,1-2,5,7H2,(H,17,19,20)
InChIKeyIYAWJRGDHBVASX-UHFFFAOYSA-N
XLogP1.74
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(3-fluoropiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[2-(3-fluoropiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 75991971) is 5-[[2-(3-fluoropiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[2-(3-fluoropiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[2-(3-fluoropiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(=Cc2ccnc(N3CCCC(F)C3)n2)S1.
What is the InChIKey of 5-[[2-(3-fluoropiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is IYAWJRGDHBVASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O2S/c14-8-2-1-5-18(7-8)12-15-4-3-9(16-12)6-10-11(19)17-13(20)21-10/h3-4,6,8H,1-2,5,7H2,(H,17,19,20).
What are the key properties of 5-[[2-(3-fluoropiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
5-[[2-(3-fluoropiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 308.34 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(3-fluoropiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 75991971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).