5-pyrrolidin-1-ylthiadiazole-4-carboxylic acid

C7H9N3O2S — CID 82397865

IUPAC5-pyrrolidin-1-ylthiadiazole-4-carboxylic acid
SMILESO=C(O)c1nnsc1N1CCCC1
InChIInChI=1S/C7H9N3O2S/c11-7(12)5-6(13-9-8-5)10-3-1-2-4-10/h1-4H2,(H,11,12)
InChIKeyMRQBKXNRKOIQQS-UHFFFAOYSA-N
MW199.23 g/mol
LogP0.84
Rot. Bonds2

About 5-pyrrolidin-1-ylthiadiazole-4-carboxylic acid

5-pyrrolidin-1-ylthiadiazole-4-carboxylic acid (PubChem CID 82397865) has the molecular formula C7H9N3O2S and a molecular weight of 199.23 g/mol. Its IUPAC name is 5-pyrrolidin-1-ylthiadiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-pyrrolidin-1-ylthiadiazole-4-carboxylic acid
PubChem CID82397865
Molecular FormulaC7H9N3O2S
Molecular Weight199.23 g/mol
Exact Mass199.04
IUPAC Name5-pyrrolidin-1-ylthiadiazole-4-carboxylic acid
SMILESO=C(O)c1nnsc1N1CCCC1
InChIInChI=1S/C7H9N3O2S/c11-7(12)5-6(13-9-8-5)10-3-1-2-4-10/h1-4H2,(H,11,12)
InChIKeyMRQBKXNRKOIQQS-UHFFFAOYSA-N
XLogP0.84
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.23
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-pyrrolidin-1-ylthiadiazole-4-carboxylic acid?
The IUPAC name of 5-pyrrolidin-1-ylthiadiazole-4-carboxylic acid (CID 82397865) is 5-pyrrolidin-1-ylthiadiazole-4-carboxylic acid.
What is the SMILES notation for 5-pyrrolidin-1-ylthiadiazole-4-carboxylic acid?
The canonical SMILES for 5-pyrrolidin-1-ylthiadiazole-4-carboxylic acid is O=C(O)c1nnsc1N1CCCC1.
What is the InChIKey of 5-pyrrolidin-1-ylthiadiazole-4-carboxylic acid?
The InChIKey is MRQBKXNRKOIQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O2S/c11-7(12)5-6(13-9-8-5)10-3-1-2-4-10/h1-4H2,(H,11,12).
What are the key properties of 5-pyrrolidin-1-ylthiadiazole-4-carboxylic acid?
5-pyrrolidin-1-ylthiadiazole-4-carboxylic acid has a molecular weight of 199.23 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pyrrolidin-1-ylthiadiazole-4-carboxylic acid is sourced from PubChem (CID 82397865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).