2-(1,3,4-thiadiazol-2-ylsulfanyl)propanedioic acid

C5H4N2O4S2 — CID 21298303

IUPAC2-(1,3,4-thiadiazol-2-ylsulfanyl)propanedioic acid
SMILESO=C(O)C(Sc1nncs1)C(=O)O
InChIInChI=1S/C5H4N2O4S2/c8-3(9)2(4(10)11)13-5-7-6-1-12-5/h1-2H,(H,8,9)(H,10,11)
InChIKeyWDUSIRQNBNNSCU-UHFFFAOYSA-N
MW220.23 g/mol
LogP0.17
Rot. Bonds4

About 2-(1,3,4-thiadiazol-2-ylsulfanyl)propanedioic acid

2-(1,3,4-thiadiazol-2-ylsulfanyl)propanedioic acid (PubChem CID 21298303) has the molecular formula C5H4N2O4S2 and a molecular weight of 220.23 g/mol. Its IUPAC name is 2-(1,3,4-thiadiazol-2-ylsulfanyl)propanedioic acid.

Molecular Properties

Compound Name2-(1,3,4-thiadiazol-2-ylsulfanyl)propanedioic acid
PubChem CID21298303
Molecular FormulaC5H4N2O4S2
Molecular Weight220.23 g/mol
Exact Mass219.96
IUPAC Name2-(1,3,4-thiadiazol-2-ylsulfanyl)propanedioic acid
SMILESO=C(O)C(Sc1nncs1)C(=O)O
InChIInChI=1S/C5H4N2O4S2/c8-3(9)2(4(10)11)13-5-7-6-1-12-5/h1-2H,(H,8,9)(H,10,11)
InChIKeyWDUSIRQNBNNSCU-UHFFFAOYSA-N
XLogP0.17
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(1,3,4-Thiadiazol-2-ylsulfanyl)propanoic acid
CID 16788783
3-(1,3,4-Thiadiazol-2-ylsulfanyl)propanoic acid
CID 12885433
(2R)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanoic acid
CID 30104271
(2S)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanoic acid
CID 30104275
3-Methoxy-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanoic acid
CID 103224204

Frequently Asked Questions

What is the IUPAC name of 2-(1,3,4-thiadiazol-2-ylsulfanyl)propanedioic acid?
The IUPAC name of 2-(1,3,4-thiadiazol-2-ylsulfanyl)propanedioic acid (CID 21298303) is 2-(1,3,4-thiadiazol-2-ylsulfanyl)propanedioic acid.
What is the SMILES notation for 2-(1,3,4-thiadiazol-2-ylsulfanyl)propanedioic acid?
The canonical SMILES for 2-(1,3,4-thiadiazol-2-ylsulfanyl)propanedioic acid is O=C(O)C(Sc1nncs1)C(=O)O.
What is the InChIKey of 2-(1,3,4-thiadiazol-2-ylsulfanyl)propanedioic acid?
The InChIKey is WDUSIRQNBNNSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2O4S2/c8-3(9)2(4(10)11)13-5-7-6-1-12-5/h1-2H,(H,8,9)(H,10,11).
What are the key properties of 2-(1,3,4-thiadiazol-2-ylsulfanyl)propanedioic acid?
2-(1,3,4-thiadiazol-2-ylsulfanyl)propanedioic acid has a molecular weight of 220.23 g/mol, XLogP of 0.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3,4-thiadiazol-2-ylsulfanyl)propanedioic acid is sourced from PubChem (CID 21298303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).