2-(2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid

C5H7NO2S2 — CID 54102443

IUPAC2-(2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid
SMILESO=C(O)CC1CNC(=S)S1
InChIInChI=1S/C5H7NO2S2/c7-4(8)1-3-2-6-5(9)10-3/h3H,1-2H2,(H,6,9)(H,7,8)
InChIKeyNBLLWXHOFWKESU-UHFFFAOYSA-N
MW177.25 g/mol
LogP0.45
Rot. Bonds2

About 2-(2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid

2-(2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid (PubChem CID 54102443) has the molecular formula C5H7NO2S2 and a molecular weight of 177.25 g/mol. Its IUPAC name is 2-(2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid.

Molecular Properties

Compound Name2-(2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid
PubChem CID54102443
Molecular FormulaC5H7NO2S2
Molecular Weight177.25 g/mol
Exact Mass176.99
IUPAC Name2-(2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid
SMILESO=C(O)CC1CNC(=S)S1
InChIInChI=1S/C5H7NO2S2/c7-4(8)1-3-2-6-5(9)10-3/h3H,1-2H2,(H,6,9)(H,7,8)
InChIKeyNBLLWXHOFWKESU-UHFFFAOYSA-N
XLogP0.45
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2-Mercapto-4-oxo-4,5-dihydro-1,3-thiazol-5-YL)-acetic acid
CID 3037554
5-Thiazolidineacetic acid
CID 22276171
2-(2-Oxo-1,3-thiazolidin-5-yl)acetic acid
CID 18365886
2-(2-Sulfanylidene-1,3-thiazolidin-4-yl)acetic acid
CID 54100439
3-(2-Sulfanylidene-1,3-thiazolidin-4-yl)propanoic acid
CID 54317105
4-(3-Carboxypropylsulfanylcarbothioylamino)butanoic acid
CID 57005794
3-(1,3-Thiazolidin-2-yl)propanoic acid
CID 91512160
2-[2,4-Bis(sulfanylidene)-1,3-thiazolidin-5-yl]acetic acid
CID 140298928
2-[(5S)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetic acid
CID 51385264
2-[(5R)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetic acid
CID 51665634
2-Sulfanylidene-1,3-thiazolidine-5-carboxylic acid
CID 129925666

Frequently Asked Questions

What is the IUPAC name of 2-(2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid?
The IUPAC name of 2-(2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid (CID 54102443) is 2-(2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid.
What is the SMILES notation for 2-(2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid?
The canonical SMILES for 2-(2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid is O=C(O)CC1CNC(=S)S1.
What is the InChIKey of 2-(2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid?
The InChIKey is NBLLWXHOFWKESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO2S2/c7-4(8)1-3-2-6-5(9)10-3/h3H,1-2H2,(H,6,9)(H,7,8).
What are the key properties of 2-(2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid?
2-(2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid has a molecular weight of 177.25 g/mol, XLogP of 0.45, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid is sourced from PubChem (CID 54102443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).