3-(1-hydroxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C5H7NO2S2 — CID 87694378

IUPAC3-(1-hydroxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(O)N1C(=O)CSC1=S
InChIInChI=1S/C5H7NO2S2/c1-3(7)6-4(8)2-10-5(6)9/h3,7H,2H2,1H3
InChIKeyJITFVSRZPASXTE-UHFFFAOYSA-N
MW177.25 g/mol
LogP0.19
Rot. Bonds1

About 3-(1-hydroxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

3-(1-hydroxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 87694378) has the molecular formula C5H7NO2S2 and a molecular weight of 177.25 g/mol. Its IUPAC name is 3-(1-hydroxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(1-hydroxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID87694378
Molecular FormulaC5H7NO2S2
Molecular Weight177.25 g/mol
Exact Mass176.99
IUPAC Name3-(1-hydroxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(O)N1C(=O)CSC1=S
InChIInChI=1S/C5H7NO2S2/c1-3(7)6-4(8)2-10-5(6)9/h3,7H,2H2,1H3
InChIKeyJITFVSRZPASXTE-UHFFFAOYSA-N
XLogP0.19
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-(1-hydroxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 87694378) is 3-(1-hydroxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(1-hydroxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(1-hydroxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CC(O)N1C(=O)CSC1=S.
What is the InChIKey of 3-(1-hydroxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is JITFVSRZPASXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO2S2/c1-3(7)6-4(8)2-10-5(6)9/h3,7H,2H2,1H3.
What are the key properties of 3-(1-hydroxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
3-(1-hydroxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 177.25 g/mol, XLogP of 0.19, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 87694378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).