1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid

C13H16N4O3S — CID 53212747

About 1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid

1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid (PubChem CID 53212747) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is 1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid
• PubChem CID: 53212747
• Molecular Formula: C13H16N4O3S
• Molecular Weight: 308.36 g/mol
• Exact Mass: 308.09
• IUPAC Name: 1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid
• SMILES: CCCc1cc(=O)n2nc(N3CCCC3C(=O)O)sc2n1
• InChI: InChI=1S/C13H16N4O3S/c1-2-4-8-7-10(18)17-12(14-8)21-13(15-17)16-6-3-5-9(16)11(19)20/h7,9H,2-6H2,1H3,(H,19,20)
• InChIKey: MJLLISUTLGFIAI-UHFFFAOYSA-N
• XLogP: 1.16
• TPSA: 87.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	308.36
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid (CID 53212747) is 1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid is CCCc1cc(=O)n2nc(N3CCCC3C(=O)O)sc2n1.

What is the InChIKey of 1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid?

The InChIKey is MJLLISUTLGFIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-2-4-8-7-10(18)17-12(14-8)21-13(15-17)16-6-3-5-9(16)11(19)20/h7,9H,2-6H2,1H3,(H,19,20).

What are the key properties of 1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid?

1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 308.36 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 53212747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).