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

C7H8N4O2S2 — CID 173225021

IUPAC5-[(3-hydroxy-5-methyl-1,2-dihydro-1,2,4-triazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC1=NC(O)(C=C2SC(=S)NC2=O)NN1
InChIInChI=1S/C7H8N4O2S2/c1-3-9-7(13,11-10-3)2-4-5(12)8-6(14)15-4/h2,11,13H,1H3,(H,9,10)(H,8,12,14)
InChIKeyXCPCIFIGUOZUIB-UHFFFAOYSA-N
MW244.30 g/mol
LogP-0.81
Rot. Bonds1

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

5-[(3-hydroxy-5-methyl-1,2-dihydro-1,2,4-triazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 173225021) has the molecular formula C7H8N4O2S2 and a molecular weight of 244.30 g/mol. Its IUPAC name is 5-[(3-hydroxy-5-methyl-1,2-dihydro-1,2,4-triazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(3-hydroxy-5-methyl-1,2-dihydro-1,2,4-triazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID173225021
Molecular FormulaC7H8N4O2S2
Molecular Weight244.30 g/mol
Exact Mass244.01
IUPAC Name5-[(3-hydroxy-5-methyl-1,2-dihydro-1,2,4-triazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC1=NC(O)(C=C2SC(=S)NC2=O)NN1
InChIInChI=1S/C7H8N4O2S2/c1-3-9-7(13,11-10-3)2-4-5(12)8-6(14)15-4/h2,11,13H,1H3,(H,9,10)(H,8,12,14)
InChIKeyXCPCIFIGUOZUIB-UHFFFAOYSA-N
XLogP-0.81
TPSA85.75 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 5-0.81
H-Bond Donors ≤ 54
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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Related Compounds

5-[(5-Hydroxy-1,2-dihydrotetrazol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 173225025
5-[(5-hydroxy-2-methyl-1H-1,2,4-triazol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 173225031
5-[(3-Hydroxy-1,2-dihydro-1,2,4-triazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 173225044

Frequently Asked Questions

What is the IUPAC name of 5-[(3-hydroxy-5-methyl-1,2-dihydro-1,2,4-triazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(3-hydroxy-5-methyl-1,2-dihydro-1,2,4-triazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 173225021) is 5-[(3-hydroxy-5-methyl-1,2-dihydro-1,2,4-triazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(3-hydroxy-5-methyl-1,2-dihydro-1,2,4-triazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(3-hydroxy-5-methyl-1,2-dihydro-1,2,4-triazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CC1=NC(O)(C=C2SC(=S)NC2=O)NN1.
What is the InChIKey of 5-[(3-hydroxy-5-methyl-1,2-dihydro-1,2,4-triazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is XCPCIFIGUOZUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4O2S2/c1-3-9-7(13,11-10-3)2-4-5(12)8-6(14)15-4/h2,11,13H,1H3,(H,9,10)(H,8,12,14).
What are the key properties of 5-[(3-hydroxy-5-methyl-1,2-dihydro-1,2,4-triazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[(3-hydroxy-5-methyl-1,2-dihydro-1,2,4-triazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 244.30 g/mol, XLogP of -0.81, 1 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-hydroxy-5-methyl-1,2-dihydro-1,2,4-triazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 173225021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).