3-fluoro-1-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylic acid

C14H14FN3O4S2 — CID 119258918

IUPAC3-fluoro-1-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylic acid
SMILESO=C(CSCc1cc(=O)n2ccsc2n1)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C14H14FN3O4S2/c15-14(12(21)22)1-2-17(8-14)11(20)7-23-6-9-5-10(19)18-3-4-24-13(18)16-9/h3-5H,1-2,6-8H2,(H,21,22)
InChIKeyQZTKYZIYEBTGDS-UHFFFAOYSA-N
MW371.42 g/mol
LogP1.01
Rot. Bonds5

About 3-fluoro-1-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylic acid

3-fluoro-1-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 119258918) has the molecular formula C14H14FN3O4S2 and a molecular weight of 371.42 g/mol. Its IUPAC name is 3-fluoro-1-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-1-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylic acid
PubChem CID119258918
Molecular FormulaC14H14FN3O4S2
Molecular Weight371.42 g/mol
Exact Mass371.04
IUPAC Name3-fluoro-1-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylic acid
SMILESO=C(CSCc1cc(=O)n2ccsc2n1)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C14H14FN3O4S2/c15-14(12(21)22)1-2-17(8-14)11(20)7-23-6-9-5-10(19)18-3-4-24-13(18)16-9/h3-5H,1-2,6-8H2,(H,21,22)
InChIKeyQZTKYZIYEBTGDS-UHFFFAOYSA-N
XLogP1.01
TPSA91.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-fluoro-1-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylic acid (CID 119258918) is 3-fluoro-1-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-fluoro-1-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-fluoro-1-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylic acid is O=C(CSCc1cc(=O)n2ccsc2n1)N1CCC(F)(C(=O)O)C1.
What is the InChIKey of 3-fluoro-1-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is QZTKYZIYEBTGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O4S2/c15-14(12(21)22)1-2-17(8-14)11(20)7-23-6-9-5-10(19)18-3-4-24-13(18)16-9/h3-5H,1-2,6-8H2,(H,21,22).
What are the key properties of 3-fluoro-1-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylic acid?
3-fluoro-1-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 371.42 g/mol, XLogP of 1.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119258918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).