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

C12H14N4O3S — CID 43441773

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

1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 43441773) has the molecular formula C12H14N4O3S and a molecular weight of 294.34 g/mol. Its IUPAC name is 1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 43441773
• Molecular Formula: C12H14N4O3S
• Molecular Weight: 294.34 g/mol
• Exact Mass: 294.08
• IUPAC Name: 1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]pyrrolidine-2-carboxylic acid
• SMILES: Cc1cc(=O)n2nc(CN3CCCC3C(=O)O)sc2n1
• InChI: InChI=1S/C12H14N4O3S/c1-7-5-10(17)16-12(13-7)20-9(14-16)6-15-4-2-3-8(15)11(18)19/h5,8H,2-4,6H2,1H3,(H,18,19)
• InChIKey: IVNJWTCNSZAGIW-UHFFFAOYSA-N
• XLogP: 0.51
• TPSA: 87.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	294.34
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]pyrrolidine-2-carboxylic acid (CID 43441773) is 1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]pyrrolidine-2-carboxylic acid.

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

The canonical SMILES for 1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]pyrrolidine-2-carboxylic acid is Cc1cc(=O)n2nc(CN3CCCC3C(=O)O)sc2n1.

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

The InChIKey is IVNJWTCNSZAGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S/c1-7-5-10(17)16-12(13-7)20-9(14-16)6-15-4-2-3-8(15)11(18)19/h5,8H,2-4,6H2,1H3,(H,18,19).

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

1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 294.34 g/mol, XLogP of 0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 43441773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).