2-oxo-3-(thiadiazol-4-yl)propanoic acid

C5H4N2O3S — CID 70456476

IUPAC2-oxo-3-(thiadiazol-4-yl)propanoic acid
SMILESO=C(O)C(=O)Cc1csnn1
InChIInChI=1S/C5H4N2O3S/c8-4(5(9)10)1-3-2-11-7-6-3/h2H,1H2,(H,9,10)
InChIKeyRJNHIFVOSIPXCG-UHFFFAOYSA-N
MW172.16 g/mol
LogP-0.27
Rot. Bonds3

About 2-oxo-3-(thiadiazol-4-yl)propanoic acid

2-oxo-3-(thiadiazol-4-yl)propanoic acid (PubChem CID 70456476) has the molecular formula C5H4N2O3S and a molecular weight of 172.16 g/mol. Its IUPAC name is 2-oxo-3-(thiadiazol-4-yl)propanoic acid.

Molecular Properties

Compound Name2-oxo-3-(thiadiazol-4-yl)propanoic acid
PubChem CID70456476
Molecular FormulaC5H4N2O3S
Molecular Weight172.16 g/mol
Exact Mass171.99
IUPAC Name2-oxo-3-(thiadiazol-4-yl)propanoic acid
SMILESO=C(O)C(=O)Cc1csnn1
InChIInChI=1S/C5H4N2O3S/c8-4(5(9)10)1-3-2-11-7-6-3/h2H,1H2,(H,9,10)
InChIKeyRJNHIFVOSIPXCG-UHFFFAOYSA-N
XLogP-0.27
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.16
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-3-(thiadiazol-4-yl)propanoic acid?
The IUPAC name of 2-oxo-3-(thiadiazol-4-yl)propanoic acid (CID 70456476) is 2-oxo-3-(thiadiazol-4-yl)propanoic acid.
What is the SMILES notation for 2-oxo-3-(thiadiazol-4-yl)propanoic acid?
The canonical SMILES for 2-oxo-3-(thiadiazol-4-yl)propanoic acid is O=C(O)C(=O)Cc1csnn1.
What is the InChIKey of 2-oxo-3-(thiadiazol-4-yl)propanoic acid?
The InChIKey is RJNHIFVOSIPXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2O3S/c8-4(5(9)10)1-3-2-11-7-6-3/h2H,1H2,(H,9,10).
What are the key properties of 2-oxo-3-(thiadiazol-4-yl)propanoic acid?
2-oxo-3-(thiadiazol-4-yl)propanoic acid has a molecular weight of 172.16 g/mol, XLogP of -0.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-3-(thiadiazol-4-yl)propanoic acid is sourced from PubChem (CID 70456476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).