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

C5H7NO2S2 — CID 915535

IUPAC2-(2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid
SMILESO=C(O)CN1CCSC1=S
InChIInChI=1S/C5H7NO2S2/c7-4(8)3-6-1-2-10-5(6)9/h1-3H2,(H,7,8)
InChIKeyBLLLLFAEDGYKLT-UHFFFAOYSA-N
MW177.25 g/mol
LogP0.40
Rot. Bonds2

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

2-(2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid (PubChem CID 915535) has the molecular formula C5H7NO2S2 and a molecular weight of 177.25 g/mol. Its IUPAC name is 2-(2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid.

Molecular Properties

Compound Name2-(2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid
PubChem CID915535
Molecular FormulaC5H7NO2S2
Molecular Weight177.25 g/mol
Exact Mass176.99
IUPAC Name2-(2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid
SMILESO=C(O)CN1CCSC1=S
InChIInChI=1S/C5H7NO2S2/c7-4(8)3-6-1-2-10-5(6)9/h1-3H2,(H,7,8)
InChIKeyBLLLLFAEDGYKLT-UHFFFAOYSA-N
XLogP0.40
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid?
The IUPAC name of 2-(2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid (CID 915535) is 2-(2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid.
What is the SMILES notation for 2-(2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid?
The canonical SMILES for 2-(2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid is O=C(O)CN1CCSC1=S.
What is the InChIKey of 2-(2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid?
The InChIKey is BLLLLFAEDGYKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO2S2/c7-4(8)3-6-1-2-10-5(6)9/h1-3H2,(H,7,8).
What are the key properties of 2-(2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid?
2-(2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid has a molecular weight of 177.25 g/mol, XLogP of 0.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid is sourced from PubChem (CID 915535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).