3-fluoro-1-(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)pyrrolidine-3-carboxylic acid

C13H12FN3O4S — CID 120529738

IUPAC3-fluoro-1-(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCc1csc2ncc(C(=O)N3CCC(F)(C(=O)O)C3)c(=O)n12
InChIInChI=1S/C13H12FN3O4S/c1-7-5-22-12-15-4-8(10(19)17(7)12)9(18)16-3-2-13(14,6-16)11(20)21/h4-5H,2-3,6H2,1H3,(H,20,21)
InChIKeyGPCSLLGAHZILFL-UHFFFAOYSA-N
MW325.32 g/mol
LogP0.70
Rot. Bonds2

About 3-fluoro-1-(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)pyrrolidine-3-carboxylic acid

3-fluoro-1-(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 120529738) has the molecular formula C13H12FN3O4S and a molecular weight of 325.32 g/mol. Its IUPAC name is 3-fluoro-1-(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-1-(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID120529738
Molecular FormulaC13H12FN3O4S
Molecular Weight325.32 g/mol
Exact Mass325.05
IUPAC Name3-fluoro-1-(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCc1csc2ncc(C(=O)N3CCC(F)(C(=O)O)C3)c(=O)n12
InChIInChI=1S/C13H12FN3O4S/c1-7-5-22-12-15-4-8(10(19)17(7)12)9(18)16-3-2-13(14,6-16)11(20)21/h4-5H,2-3,6H2,1H3,(H,20,21)
InChIKeyGPCSLLGAHZILFL-UHFFFAOYSA-N
XLogP0.70
TPSA91.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-fluoro-1-(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)pyrrolidine-3-carboxylic acid (CID 120529738) is 3-fluoro-1-(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-fluoro-1-(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-fluoro-1-(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)pyrrolidine-3-carboxylic acid is Cc1csc2ncc(C(=O)N3CCC(F)(C(=O)O)C3)c(=O)n12.
What is the InChIKey of 3-fluoro-1-(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is GPCSLLGAHZILFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O4S/c1-7-5-22-12-15-4-8(10(19)17(7)12)9(18)16-3-2-13(14,6-16)11(20)21/h4-5H,2-3,6H2,1H3,(H,20,21).
What are the key properties of 3-fluoro-1-(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)pyrrolidine-3-carboxylic acid?
3-fluoro-1-(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 325.32 g/mol, XLogP of 0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120529738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).