1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-3-propylimidazolidine-2,4,5-trione

C13H12N4O4S — CID 8626411

IUPAC1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-3-propylimidazolidine-2,4,5-trione
SMILESCCCN1C(=O)C(=O)N(Cc2cc(=O)n3ccsc3n2)C1=O
InChIInChI=1S/C13H12N4O4S/c1-2-3-16-10(19)11(20)17(13(16)21)7-8-6-9(18)15-4-5-22-12(15)14-8/h4-6H,2-3,7H2,1H3
InChIKeyJHTMLEFUTKXVOP-UHFFFAOYSA-N
MW320.33 g/mol
LogP0.46
Rot. Bonds4

About 1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-3-propylimidazolidine-2,4,5-trione

1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-3-propylimidazolidine-2,4,5-trione (PubChem CID 8626411) has the molecular formula C13H12N4O4S and a molecular weight of 320.33 g/mol. Its IUPAC name is 1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-3-propylimidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-3-propylimidazolidine-2,4,5-trione
PubChem CID8626411
Molecular FormulaC13H12N4O4S
Molecular Weight320.33 g/mol
Exact Mass320.06
IUPAC Name1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-3-propylimidazolidine-2,4,5-trione
SMILESCCCN1C(=O)C(=O)N(Cc2cc(=O)n3ccsc3n2)C1=O
InChIInChI=1S/C13H12N4O4S/c1-2-3-16-10(19)11(20)17(13(16)21)7-8-6-9(18)15-4-5-22-12(15)14-8/h4-6H,2-3,7H2,1H3
InChIKeyJHTMLEFUTKXVOP-UHFFFAOYSA-N
XLogP0.46
TPSA92.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-3-propylimidazolidine-2,4,5-trione?
The IUPAC name of 1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-3-propylimidazolidine-2,4,5-trione (CID 8626411) is 1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-3-propylimidazolidine-2,4,5-trione.
What is the SMILES notation for 1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-3-propylimidazolidine-2,4,5-trione?
The canonical SMILES for 1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-3-propylimidazolidine-2,4,5-trione is CCCN1C(=O)C(=O)N(Cc2cc(=O)n3ccsc3n2)C1=O.
What is the InChIKey of 1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-3-propylimidazolidine-2,4,5-trione?
The InChIKey is JHTMLEFUTKXVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O4S/c1-2-3-16-10(19)11(20)17(13(16)21)7-8-6-9(18)15-4-5-22-12(15)14-8/h4-6H,2-3,7H2,1H3.
What are the key properties of 1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-3-propylimidazolidine-2,4,5-trione?
1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-3-propylimidazolidine-2,4,5-trione has a molecular weight of 320.33 g/mol, XLogP of 0.46, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-3-propylimidazolidine-2,4,5-trione is sourced from PubChem (CID 8626411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).