(2S)-4-hydroxy-1-(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)pyrrolidine-2-carboxylic acid

C12H11N3O5S — CID 61151674

IUPAC(2S)-4-hydroxy-1-(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC(O)CN1C(=O)c1cnc2sccn2c1=O
InChIInChI=1S/C12H11N3O5S/c16-6-3-8(11(19)20)15(5-6)10(18)7-4-13-12-14(9(7)17)1-2-21-12/h1-2,4,6,8,16H,3,5H2,(H,19,20)/t6?,8-/m0/s1
InChIKeyVYDLINIRWDZMDE-XDKWHASVSA-N
MW309.30 g/mol
LogP-0.58
Rot. Bonds2

About (2S)-4-hydroxy-1-(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)pyrrolidine-2-carboxylic acid

(2S)-4-hydroxy-1-(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 61151674) has the molecular formula C12H11N3O5S and a molecular weight of 309.30 g/mol. Its IUPAC name is (2S)-4-hydroxy-1-(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-hydroxy-1-(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID61151674
Molecular FormulaC12H11N3O5S
Molecular Weight309.30 g/mol
Exact Mass309.04
IUPAC Name(2S)-4-hydroxy-1-(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC(O)CN1C(=O)c1cnc2sccn2c1=O
InChIInChI=1S/C12H11N3O5S/c16-6-3-8(11(19)20)15(5-6)10(18)7-4-13-12-14(9(7)17)1-2-21-12/h1-2,4,6,8,16H,3,5H2,(H,19,20)/t6?,8-/m0/s1
InChIKeyVYDLINIRWDZMDE-XDKWHASVSA-N
XLogP-0.58
TPSA112.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.30
LogP ≤ 5-0.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-1-(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-4-hydroxy-1-(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)pyrrolidine-2-carboxylic acid (CID 61151674) is (2S)-4-hydroxy-1-(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-hydroxy-1-(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-4-hydroxy-1-(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CC(O)CN1C(=O)c1cnc2sccn2c1=O.
What is the InChIKey of (2S)-4-hydroxy-1-(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is VYDLINIRWDZMDE-XDKWHASVSA-N. The full InChI is InChI=1S/C12H11N3O5S/c16-6-3-8(11(19)20)15(5-6)10(18)7-4-13-12-14(9(7)17)1-2-21-12/h1-2,4,6,8,16H,3,5H2,(H,19,20)/t6?,8-/m0/s1.
What are the key properties of (2S)-4-hydroxy-1-(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)pyrrolidine-2-carboxylic acid?
(2S)-4-hydroxy-1-(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 309.30 g/mol, XLogP of -0.58, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-1-(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 61151674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).