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

C11H12N4O3S — CID 53212744

IUPAC1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid
SMILESCc1cc(=O)n2nc(N3CCCC3C(=O)O)sc2n1
InChIInChI=1S/C11H12N4O3S/c1-6-5-8(16)15-10(12-6)19-11(13-15)14-4-2-3-7(14)9(17)18/h5,7H,2-4H2,1H3,(H,17,18)
InChIKeyXTBHBTYIMGFURI-UHFFFAOYSA-N
MW280.31 g/mol
LogP0.51
Rot. Bonds2

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

1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid (PubChem CID 53212744) has the molecular formula C11H12N4O3S and a molecular weight of 280.31 g/mol. Its IUPAC name is 1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid
PubChem CID53212744
Molecular FormulaC11H12N4O3S
Molecular Weight280.31 g/mol
Exact Mass280.06
IUPAC Name1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid
SMILESCc1cc(=O)n2nc(N3CCCC3C(=O)O)sc2n1
InChIInChI=1S/C11H12N4O3S/c1-6-5-8(16)15-10(12-6)19-11(13-15)14-4-2-3-7(14)9(17)18/h5,7H,2-4H2,1H3,(H,17,18)
InChIKeyXTBHBTYIMGFURI-UHFFFAOYSA-N
XLogP0.51
TPSA87.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-1-(7-ethyl-6-fluoro-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid
CID 124162221
(2R)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid
CID 94216926
1-[(7-Methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 43441773
1-[(5-Oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxylic acid
CID 43441842
1-[(3-Methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxylic acid
CID 43441898
1-[(2-Ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxylic acid
CID 43441960
1-[(5-Oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxylic acid
CID 43442147
1-(7-ethyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)proline
CID 53212745
1-(7-isopropyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)proline
CID 53212746
1-(5-oxo-7-propyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)proline
CID 53212747
1-(7-tert-butyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)proline
CID 53212748
Ethyl 1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxylate
CID 62011314

Frequently Asked Questions

What is the IUPAC name of 1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid (CID 53212744) is 1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)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)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid is Cc1cc(=O)n2nc(N3CCCC3C(=O)O)sc2n1.
What is the InChIKey of 1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is XTBHBTYIMGFURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3S/c1-6-5-8(16)15-10(12-6)19-11(13-15)14-4-2-3-7(14)9(17)18/h5,7H,2-4H2,1H3,(H,17,18).
What are the key properties of 1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid?
1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 280.31 g/mol, XLogP of 0.51, 2 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)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 53212744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).