5-[(2-ethylpyrazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C9H9N3OS2 — CID 4862685

IUPAC5-[(2-ethylpyrazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCn1nccc1C=C1SC(=S)NC1=O
InChIInChI=1S/C9H9N3OS2/c1-2-12-6(3-4-10-12)5-7-8(13)11-9(14)15-7/h3-5H,2H2,1H3,(H,11,13,14)
InChIKeyDOXVWWZLKZDRFE-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.39
Rot. Bonds2

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

5-[(2-ethylpyrazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4862685) has the molecular formula C9H9N3OS2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 5-[(2-ethylpyrazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(2-ethylpyrazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID4862685
Molecular FormulaC9H9N3OS2
Molecular Weight239.32 g/mol
Exact Mass239.02
IUPAC Name5-[(2-ethylpyrazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCn1nccc1C=C1SC(=S)NC1=O
InChIInChI=1S/C9H9N3OS2/c1-2-12-6(3-4-10-12)5-7-8(13)11-9(14)15-7/h3-5H,2H2,1H3,(H,11,13,14)
InChIKeyDOXVWWZLKZDRFE-UHFFFAOYSA-N
XLogP1.39
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-ethylpyrazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(2-ethylpyrazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4862685) is 5-[(2-ethylpyrazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(2-ethylpyrazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(2-ethylpyrazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCn1nccc1C=C1SC(=S)NC1=O.
What is the InChIKey of 5-[(2-ethylpyrazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is DOXVWWZLKZDRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3OS2/c1-2-12-6(3-4-10-12)5-7-8(13)11-9(14)15-7/h3-5H,2H2,1H3,(H,11,13,14).
What are the key properties of 5-[(2-ethylpyrazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[(2-ethylpyrazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 239.32 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-ethylpyrazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4862685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).