2-[1-(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)pyrrolidin-2-yl]acetic acid

C13H13N3O4S — CID 61371280

IUPAC2-[1-(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)pyrrolidin-2-yl]acetic acid
SMILESO=C(O)CC1CCCN1C(=O)c1cnc2sccn2c1=O
InChIInChI=1S/C13H13N3O4S/c17-10(18)6-8-2-1-3-15(8)11(19)9-7-14-13-16(12(9)20)4-5-21-13/h4-5,7-8H,1-3,6H2,(H,17,18)
InChIKeyBAUYSNKNEAJXRL-UHFFFAOYSA-N
MW307.33 g/mol
LogP0.84
Rot. Bonds3

About 2-[1-(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)pyrrolidin-2-yl]acetic acid

2-[1-(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)pyrrolidin-2-yl]acetic acid (PubChem CID 61371280) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is 2-[1-(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)pyrrolidin-2-yl]acetic acid
PubChem CID61371280
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Name2-[1-(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)pyrrolidin-2-yl]acetic acid
SMILESO=C(O)CC1CCCN1C(=O)c1cnc2sccn2c1=O
InChIInChI=1S/C13H13N3O4S/c17-10(18)6-8-2-1-3-15(8)11(19)9-7-14-13-16(12(9)20)4-5-21-13/h4-5,7-8H,1-3,6H2,(H,17,18)
InChIKeyBAUYSNKNEAJXRL-UHFFFAOYSA-N
XLogP0.84
TPSA91.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[1-(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)pyrrolidin-2-yl]acetic acid (CID 61371280) is 2-[1-(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)pyrrolidin-2-yl]acetic acid is O=C(O)CC1CCCN1C(=O)c1cnc2sccn2c1=O.
What is the InChIKey of 2-[1-(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)pyrrolidin-2-yl]acetic acid?
The InChIKey is BAUYSNKNEAJXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4S/c17-10(18)6-8-2-1-3-15(8)11(19)9-7-14-13-16(12(9)20)4-5-21-13/h4-5,7-8H,1-3,6H2,(H,17,18).
What are the key properties of 2-[1-(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)pyrrolidin-2-yl]acetic acid?
2-[1-(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)pyrrolidin-2-yl]acetic acid has a molecular weight of 307.33 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 61371280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).