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

C12H13N3O5S — CID 64712654

IUPAC(2S,4S)-4-hydroxy-1-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](O)CN1C(=O)c1cnc2n(c1=O)CCS2
InChIInChI=1S/C12H13N3O5S/c16-6-3-8(11(19)20)15(5-6)10(18)7-4-13-12-14(9(7)17)1-2-21-12/h4,6,8,16H,1-3,5H2,(H,19,20)/t6-,8-/m0/s1
InChIKeyDIOPFSPRACEUSJ-XPUUQOCRSA-N
MW311.32 g/mol
LogP-0.99
Rot. Bonds2

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

(2S,4S)-4-hydroxy-1-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 64712654) has the molecular formula C12H13N3O5S and a molecular weight of 311.32 g/mol. Its IUPAC name is (2S,4S)-4-hydroxy-1-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-hydroxy-1-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID64712654
Molecular FormulaC12H13N3O5S
Molecular Weight311.32 g/mol
Exact Mass311.06
IUPAC Name(2S,4S)-4-hydroxy-1-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](O)CN1C(=O)c1cnc2n(c1=O)CCS2
InChIInChI=1S/C12H13N3O5S/c16-6-3-8(11(19)20)15(5-6)10(18)7-4-13-12-14(9(7)17)1-2-21-12/h4,6,8,16H,1-3,5H2,(H,19,20)/t6-,8-/m0/s1
InChIKeyDIOPFSPRACEUSJ-XPUUQOCRSA-N
XLogP-0.99
TPSA112.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 5-0.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-hydroxy-1-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-hydroxy-1-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)pyrrolidine-2-carboxylic acid (CID 64712654) is (2S,4S)-4-hydroxy-1-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-hydroxy-1-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-hydroxy-1-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@H](O)CN1C(=O)c1cnc2n(c1=O)CCS2.
What is the InChIKey of (2S,4S)-4-hydroxy-1-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is DIOPFSPRACEUSJ-XPUUQOCRSA-N. The full InChI is InChI=1S/C12H13N3O5S/c16-6-3-8(11(19)20)15(5-6)10(18)7-4-13-12-14(9(7)17)1-2-21-12/h4,6,8,16H,1-3,5H2,(H,19,20)/t6-,8-/m0/s1.
What are the key properties of (2S,4S)-4-hydroxy-1-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)pyrrolidine-2-carboxylic acid?
(2S,4S)-4-hydroxy-1-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 311.32 g/mol, XLogP of -0.99, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-hydroxy-1-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 64712654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).