5-[(5-hydroxy-2-methyl-1H-1,2,4-triazol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C7H8N4O2S2 — CID 173225031

IUPAC5-[(5-hydroxy-2-methyl-1H-1,2,4-triazol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN1C=NC(O)(C=C2SC(=S)NC2=O)N1
InChIInChI=1S/C7H8N4O2S2/c1-11-3-8-7(13,10-11)2-4-5(12)9-6(14)15-4/h2-3,10,13H,1H3,(H,9,12,14)
InChIKeyDOPJABYCUQFIPI-UHFFFAOYSA-N
MW244.30 g/mol
LogP-0.86
Rot. Bonds1

About 5-[(5-hydroxy-2-methyl-1H-1,2,4-triazol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

5-[(5-hydroxy-2-methyl-1H-1,2,4-triazol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 173225031) has the molecular formula C7H8N4O2S2 and a molecular weight of 244.30 g/mol. Its IUPAC name is 5-[(5-hydroxy-2-methyl-1H-1,2,4-triazol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(5-hydroxy-2-methyl-1H-1,2,4-triazol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID173225031
Molecular FormulaC7H8N4O2S2
Molecular Weight244.30 g/mol
Exact Mass244.01
IUPAC Name5-[(5-hydroxy-2-methyl-1H-1,2,4-triazol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN1C=NC(O)(C=C2SC(=S)NC2=O)N1
InChIInChI=1S/C7H8N4O2S2/c1-11-3-8-7(13,10-11)2-4-5(12)9-6(14)15-4/h2-3,10,13H,1H3,(H,9,12,14)
InChIKeyDOPJABYCUQFIPI-UHFFFAOYSA-N
XLogP-0.86
TPSA76.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 5-0.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[(5-hydroxy-2-methyl-1H-1,2,4-triazol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(5-hydroxy-2-methyl-1H-1,2,4-triazol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 173225031) is 5-[(5-hydroxy-2-methyl-1H-1,2,4-triazol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(5-hydroxy-2-methyl-1H-1,2,4-triazol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(5-hydroxy-2-methyl-1H-1,2,4-triazol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CN1C=NC(O)(C=C2SC(=S)NC2=O)N1.
What is the InChIKey of 5-[(5-hydroxy-2-methyl-1H-1,2,4-triazol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is DOPJABYCUQFIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4O2S2/c1-11-3-8-7(13,10-11)2-4-5(12)9-6(14)15-4/h2-3,10,13H,1H3,(H,9,12,14).
What are the key properties of 5-[(5-hydroxy-2-methyl-1H-1,2,4-triazol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[(5-hydroxy-2-methyl-1H-1,2,4-triazol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 244.30 g/mol, XLogP of -0.86, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-hydroxy-2-methyl-1H-1,2,4-triazol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 173225031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).