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

C6H6N4O2S2 — CID 173225044

IUPAC5-[(3-hydroxy-1,2-dihydro-1,2,4-triazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)SC1=CC1(O)N=CNN1
InChIInChI=1S/C6H6N4O2S2/c11-4-3(14-5(13)9-4)1-6(12)7-2-8-10-6/h1-2,10,12H,(H,7,8)(H,9,11,13)
InChIKeySKGARSWMMXRDRK-UHFFFAOYSA-N
MW230.27 g/mol
LogP-1.20
Rot. Bonds1

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

5-[(3-hydroxy-1,2-dihydro-1,2,4-triazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 173225044) has the molecular formula C6H6N4O2S2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 5-[(3-hydroxy-1,2-dihydro-1,2,4-triazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(3-hydroxy-1,2-dihydro-1,2,4-triazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID173225044
Molecular FormulaC6H6N4O2S2
Molecular Weight230.27 g/mol
Exact Mass229.99
IUPAC Name5-[(3-hydroxy-1,2-dihydro-1,2,4-triazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)SC1=CC1(O)N=CNN1
InChIInChI=1S/C6H6N4O2S2/c11-4-3(14-5(13)9-4)1-6(12)7-2-8-10-6/h1-2,10,12H,(H,7,8)(H,9,11,13)
InChIKeySKGARSWMMXRDRK-UHFFFAOYSA-N
XLogP-1.20
TPSA85.75 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 5-1.20
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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Frequently Asked Questions

What is the IUPAC name of 5-[(3-hydroxy-1,2-dihydro-1,2,4-triazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(3-hydroxy-1,2-dihydro-1,2,4-triazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 173225044) is 5-[(3-hydroxy-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-1,2-dihydro-1,2,4-triazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(3-hydroxy-1,2-dihydro-1,2,4-triazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1NC(=S)SC1=CC1(O)N=CNN1.
What is the InChIKey of 5-[(3-hydroxy-1,2-dihydro-1,2,4-triazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is SKGARSWMMXRDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4O2S2/c11-4-3(14-5(13)9-4)1-6(12)7-2-8-10-6/h1-2,10,12H,(H,7,8)(H,9,11,13).
What are the key properties of 5-[(3-hydroxy-1,2-dihydro-1,2,4-triazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[(3-hydroxy-1,2-dihydro-1,2,4-triazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 230.27 g/mol, XLogP of -1.20, 1 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-hydroxy-1,2-dihydro-1,2,4-triazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 173225044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).