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

C14H14N4O4S — CID 2489484

IUPAC1-butyl-3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]imidazolidine-2,4,5-trione
SMILESCCCCN1C(=O)C(=O)N(Cc2cc(=O)n3ccsc3n2)C1=O
InChIInChI=1S/C14H14N4O4S/c1-2-3-4-17-11(20)12(21)18(14(17)22)8-9-7-10(19)16-5-6-23-13(16)15-9/h5-7H,2-4,8H2,1H3
InChIKeyIVGPTQPFWBIYEV-UHFFFAOYSA-N
MW334.36 g/mol
LogP0.85
Rot. Bonds5

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

1-butyl-3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]imidazolidine-2,4,5-trione (PubChem CID 2489484) has the molecular formula C14H14N4O4S and a molecular weight of 334.36 g/mol. Its IUPAC name is 1-butyl-3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]imidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1-butyl-3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]imidazolidine-2,4,5-trione
PubChem CID2489484
Molecular FormulaC14H14N4O4S
Molecular Weight334.36 g/mol
Exact Mass334.07
IUPAC Name1-butyl-3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]imidazolidine-2,4,5-trione
SMILESCCCCN1C(=O)C(=O)N(Cc2cc(=O)n3ccsc3n2)C1=O
InChIInChI=1S/C14H14N4O4S/c1-2-3-4-17-11(20)12(21)18(14(17)22)8-9-7-10(19)16-5-6-23-13(16)15-9/h5-7H,2-4,8H2,1H3
InChIKeyIVGPTQPFWBIYEV-UHFFFAOYSA-N
XLogP0.85
TPSA92.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.36
LogP ≤ 50.85
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-butyl-3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]imidazolidine-2,4,5-trione?
The IUPAC name of 1-butyl-3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]imidazolidine-2,4,5-trione (CID 2489484) is 1-butyl-3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]imidazolidine-2,4,5-trione.
What is the SMILES notation for 1-butyl-3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]imidazolidine-2,4,5-trione?
The canonical SMILES for 1-butyl-3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]imidazolidine-2,4,5-trione is CCCCN1C(=O)C(=O)N(Cc2cc(=O)n3ccsc3n2)C1=O.
What is the InChIKey of 1-butyl-3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]imidazolidine-2,4,5-trione?
The InChIKey is IVGPTQPFWBIYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O4S/c1-2-3-4-17-11(20)12(21)18(14(17)22)8-9-7-10(19)16-5-6-23-13(16)15-9/h5-7H,2-4,8H2,1H3.
What are the key properties of 1-butyl-3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]imidazolidine-2,4,5-trione?
1-butyl-3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]imidazolidine-2,4,5-trione has a molecular weight of 334.36 g/mol, XLogP of 0.85, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]imidazolidine-2,4,5-trione is sourced from PubChem (CID 2489484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).