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

C9H9N3OS2 — CID 1237582

IUPAC(5E)-5-[(1,5-dimethylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1c(/C=C2/SC(=S)NC2=O)cnn1C
InChIInChI=1S/C9H9N3OS2/c1-5-6(4-10-12(5)2)3-7-8(13)11-9(14)15-7/h3-4H,1-2H3,(H,11,13,14)/b7-3+
InChIKeyBIBQUTKJONFZJP-XVNBXDOJSA-N
MW239.32 g/mol
LogP1.22
Rot. Bonds1

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

(5E)-5-[(1,5-dimethylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1237582) has the molecular formula C9H9N3OS2 and a molecular weight of 239.32 g/mol. Its IUPAC name is (5E)-5-[(1,5-dimethylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(1,5-dimethylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1237582
Molecular FormulaC9H9N3OS2
Molecular Weight239.32 g/mol
Exact Mass239.02
IUPAC Name(5E)-5-[(1,5-dimethylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1c(/C=C2/SC(=S)NC2=O)cnn1C
InChIInChI=1S/C9H9N3OS2/c1-5-6(4-10-12(5)2)3-7-8(13)11-9(14)15-7/h3-4H,1-2H3,(H,11,13,14)/b7-3+
InChIKeyBIBQUTKJONFZJP-XVNBXDOJSA-N
XLogP1.22
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.22
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'}

Analyze (5E)-5-[(1,5-dimethylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(1,5-dimethylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(1,5-dimethylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1237582) is (5E)-5-[(1,5-dimethylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(1,5-dimethylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(1,5-dimethylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1c(/C=C2/SC(=S)NC2=O)cnn1C.
What is the InChIKey of (5E)-5-[(1,5-dimethylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is BIBQUTKJONFZJP-XVNBXDOJSA-N. The full InChI is InChI=1S/C9H9N3OS2/c1-5-6(4-10-12(5)2)3-7-8(13)11-9(14)15-7/h3-4H,1-2H3,(H,11,13,14)/b7-3+.
What are the key properties of (5E)-5-[(1,5-dimethylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(1,5-dimethylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 239.32 g/mol, XLogP of 1.22, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(1,5-dimethylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1237582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).