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

C5H5N5O2S2 — CID 173225025

IUPAC5-[(5-hydroxy-1,2-dihydrotetrazol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)SC1=CC1(O)N=NNN1
InChIInChI=1S/C5H5N5O2S2/c11-3-2(14-4(13)6-3)1-5(12)7-9-10-8-5/h1,12H,(H,7,10)(H,8,9)(H,6,11,13)
InChIKeyHRESMYQFFKDSNX-UHFFFAOYSA-N
MW231.26 g/mol
LogP-0.86
Rot. Bonds1

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

5-[(5-hydroxy-1,2-dihydrotetrazol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 173225025) has the molecular formula C5H5N5O2S2 and a molecular weight of 231.26 g/mol. Its IUPAC name is 5-[(5-hydroxy-1,2-dihydrotetrazol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(5-hydroxy-1,2-dihydrotetrazol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID173225025
Molecular FormulaC5H5N5O2S2
Molecular Weight231.26 g/mol
Exact Mass230.99
IUPAC Name5-[(5-hydroxy-1,2-dihydrotetrazol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)SC1=CC1(O)N=NNN1
InChIInChI=1S/C5H5N5O2S2/c11-3-2(14-4(13)6-3)1-5(12)7-9-10-8-5/h1,12H,(H,7,10)(H,8,9)(H,6,11,13)
InChIKeyHRESMYQFFKDSNX-UHFFFAOYSA-N
XLogP-0.86
TPSA98.11 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 5-0.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-1,2-dihydrotetrazol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(5-hydroxy-1,2-dihydrotetrazol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 173225025) is 5-[(5-hydroxy-1,2-dihydrotetrazol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(5-hydroxy-1,2-dihydrotetrazol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(5-hydroxy-1,2-dihydrotetrazol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1NC(=S)SC1=CC1(O)N=NNN1.
What is the InChIKey of 5-[(5-hydroxy-1,2-dihydrotetrazol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is HRESMYQFFKDSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N5O2S2/c11-3-2(14-4(13)6-3)1-5(12)7-9-10-8-5/h1,12H,(H,7,10)(H,8,9)(H,6,11,13).
What are the key properties of 5-[(5-hydroxy-1,2-dihydrotetrazol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[(5-hydroxy-1,2-dihydrotetrazol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 231.26 g/mol, XLogP of -0.86, 1 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-hydroxy-1,2-dihydrotetrazol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 173225025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).