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

C11H12N4O3S — CID 43442147

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

1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 43442147) has the molecular formula C11H12N4O3S and a molecular weight of 280.31 g/mol. Its IUPAC name is 1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 43442147
• Molecular Formula: C11H12N4O3S
• Molecular Weight: 280.31 g/mol
• Exact Mass: 280.06
• IUPAC Name: 1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxylic acid
• SMILES: O=C(O)C1CCCN1Cc1cc(=O)n2ncsc2n1
• InChI: InChI=1S/C11H12N4O3S/c16-9-4-7(13-11-15(9)12-6-19-11)5-14-3-1-2-8(14)10(17)18/h4,6,8H,1-3,5H2,(H,17,18)
• InChIKey: FYMKBHLTTPPKMT-UHFFFAOYSA-N
• XLogP: 0.20
• TPSA: 87.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	280.31
LogP ≤ 5	0.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxylic acid (CID 43442147) is 1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxylic acid.

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

The canonical SMILES for 1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1Cc1cc(=O)n2ncsc2n1.

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

The InChIKey is FYMKBHLTTPPKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3S/c16-9-4-7(13-11-15(9)12-6-19-11)5-14-3-1-2-8(14)10(17)18/h4,6,8H,1-3,5H2,(H,17,18).

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

1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 280.31 g/mol, XLogP of 0.20, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 43442147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).