2-hydroxy-5-[(2-methylsulfonylpyrimidin-4-yl)methylidene]-1,3-thiazolidin-4-one

C9H9N3O4S2 — CID 123718637

IUPAC2-hydroxy-5-[(2-methylsulfonylpyrimidin-4-yl)methylidene]-1,3-thiazolidin-4-one
SMILESCS(=O)(=O)c1nccc(C=C2SC(O)NC2=O)n1
InChIInChI=1S/C9H9N3O4S2/c1-18(15,16)8-10-3-2-5(11-8)4-6-7(13)12-9(14)17-6/h2-4,9,14H,1H3,(H,12,13)
InChIKeyMBDQUCRFONVTIJ-UHFFFAOYSA-N
MW287.32 g/mol
LogP-0.64
Rot. Bonds2

About 2-hydroxy-5-[(2-methylsulfonylpyrimidin-4-yl)methylidene]-1,3-thiazolidin-4-one

2-hydroxy-5-[(2-methylsulfonylpyrimidin-4-yl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 123718637) has the molecular formula C9H9N3O4S2 and a molecular weight of 287.32 g/mol. Its IUPAC name is 2-hydroxy-5-[(2-methylsulfonylpyrimidin-4-yl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-hydroxy-5-[(2-methylsulfonylpyrimidin-4-yl)methylidene]-1,3-thiazolidin-4-one
PubChem CID123718637
Molecular FormulaC9H9N3O4S2
Molecular Weight287.32 g/mol
Exact Mass287.00
IUPAC Name2-hydroxy-5-[(2-methylsulfonylpyrimidin-4-yl)methylidene]-1,3-thiazolidin-4-one
SMILESCS(=O)(=O)c1nccc(C=C2SC(O)NC2=O)n1
InChIInChI=1S/C9H9N3O4S2/c1-18(15,16)8-10-3-2-5(11-8)4-6-7(13)12-9(14)17-6/h2-4,9,14H,1H3,(H,12,13)
InChIKeyMBDQUCRFONVTIJ-UHFFFAOYSA-N
XLogP-0.64
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 5-0.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[(2-methylsulfonylpyrimidin-4-yl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 2-hydroxy-5-[(2-methylsulfonylpyrimidin-4-yl)methylidene]-1,3-thiazolidin-4-one (CID 123718637) is 2-hydroxy-5-[(2-methylsulfonylpyrimidin-4-yl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-hydroxy-5-[(2-methylsulfonylpyrimidin-4-yl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-hydroxy-5-[(2-methylsulfonylpyrimidin-4-yl)methylidene]-1,3-thiazolidin-4-one is CS(=O)(=O)c1nccc(C=C2SC(O)NC2=O)n1.
What is the InChIKey of 2-hydroxy-5-[(2-methylsulfonylpyrimidin-4-yl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is MBDQUCRFONVTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O4S2/c1-18(15,16)8-10-3-2-5(11-8)4-6-7(13)12-9(14)17-6/h2-4,9,14H,1H3,(H,12,13).
What are the key properties of 2-hydroxy-5-[(2-methylsulfonylpyrimidin-4-yl)methylidene]-1,3-thiazolidin-4-one?
2-hydroxy-5-[(2-methylsulfonylpyrimidin-4-yl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 287.32 g/mol, XLogP of -0.64, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[(2-methylsulfonylpyrimidin-4-yl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 123718637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).