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

C12H13N3O4S — CID 61137335

IUPAC(2S)-1-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)c1cnc2n(c1=O)CCS2
InChIInChI=1S/C12H13N3O4S/c16-9(14-3-1-2-8(14)11(18)19)7-6-13-12-15(10(7)17)4-5-20-12/h6,8H,1-5H2,(H,18,19)/t8-/m0/s1
InChIKeyFEMMEPQUHVOBJL-QMMMGPOBSA-N
MW295.32 g/mol
LogP0.04
Rot. Bonds2

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

(2S)-1-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 61137335) has the molecular formula C12H13N3O4S and a molecular weight of 295.32 g/mol. Its IUPAC name is (2S)-1-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID61137335
Molecular FormulaC12H13N3O4S
Molecular Weight295.32 g/mol
Exact Mass295.06
IUPAC Name(2S)-1-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)c1cnc2n(c1=O)CCS2
InChIInChI=1S/C12H13N3O4S/c16-9(14-3-1-2-8(14)11(18)19)7-6-13-12-15(10(7)17)4-5-20-12/h6,8H,1-5H2,(H,18,19)/t8-/m0/s1
InChIKeyFEMMEPQUHVOBJL-QMMMGPOBSA-N
XLogP0.04
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)pyrrolidine-2-carboxylic acid (CID 61137335) is (2S)-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)-1-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-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]1CCCN1C(=O)c1cnc2n(c1=O)CCS2.
What is the InChIKey of (2S)-1-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is FEMMEPQUHVOBJL-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H13N3O4S/c16-9(14-3-1-2-8(14)11(18)19)7-6-13-12-15(10(7)17)4-5-20-12/h6,8H,1-5H2,(H,18,19)/t8-/m0/s1.
What are the key properties of (2S)-1-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)pyrrolidine-2-carboxylic acid?
(2S)-1-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 295.32 g/mol, XLogP of 0.04, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 61137335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).