5-(pyrrolidine-1-carbonyl)thiadiazole-4-carboxylic acid

C8H9N3O3S — CID 117214726

IUPAC5-(pyrrolidine-1-carbonyl)thiadiazole-4-carboxylic acid
SMILESO=C(O)c1nnsc1C(=O)N1CCCC1
InChIInChI=1S/C8H9N3O3S/c12-7(11-3-1-2-4-11)6-5(8(13)14)9-10-15-6/h1-4H2,(H,13,14)
InChIKeyWBRYJNNYYJKWSQ-UHFFFAOYSA-N
MW227.24 g/mol
LogP0.47
Rot. Bonds2

About 5-(pyrrolidine-1-carbonyl)thiadiazole-4-carboxylic acid

5-(pyrrolidine-1-carbonyl)thiadiazole-4-carboxylic acid (PubChem CID 117214726) has the molecular formula C8H9N3O3S and a molecular weight of 227.24 g/mol. Its IUPAC name is 5-(pyrrolidine-1-carbonyl)thiadiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(pyrrolidine-1-carbonyl)thiadiazole-4-carboxylic acid
PubChem CID117214726
Molecular FormulaC8H9N3O3S
Molecular Weight227.24 g/mol
Exact Mass227.04
IUPAC Name5-(pyrrolidine-1-carbonyl)thiadiazole-4-carboxylic acid
SMILESO=C(O)c1nnsc1C(=O)N1CCCC1
InChIInChI=1S/C8H9N3O3S/c12-7(11-3-1-2-4-11)6-5(8(13)14)9-10-15-6/h1-4H2,(H,13,14)
InChIKeyWBRYJNNYYJKWSQ-UHFFFAOYSA-N
XLogP0.47
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.24
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(pyrrolidine-1-carbonyl)thiadiazole-4-carboxylic acid?
The IUPAC name of 5-(pyrrolidine-1-carbonyl)thiadiazole-4-carboxylic acid (CID 117214726) is 5-(pyrrolidine-1-carbonyl)thiadiazole-4-carboxylic acid.
What is the SMILES notation for 5-(pyrrolidine-1-carbonyl)thiadiazole-4-carboxylic acid?
The canonical SMILES for 5-(pyrrolidine-1-carbonyl)thiadiazole-4-carboxylic acid is O=C(O)c1nnsc1C(=O)N1CCCC1.
What is the InChIKey of 5-(pyrrolidine-1-carbonyl)thiadiazole-4-carboxylic acid?
The InChIKey is WBRYJNNYYJKWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O3S/c12-7(11-3-1-2-4-11)6-5(8(13)14)9-10-15-6/h1-4H2,(H,13,14).
What are the key properties of 5-(pyrrolidine-1-carbonyl)thiadiazole-4-carboxylic acid?
5-(pyrrolidine-1-carbonyl)thiadiazole-4-carboxylic acid has a molecular weight of 227.24 g/mol, XLogP of 0.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(pyrrolidine-1-carbonyl)thiadiazole-4-carboxylic acid is sourced from PubChem (CID 117214726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).