ethyl 4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoate

C13H17N3O3S — CID 60638789

IUPACethyl 4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoate
SMILESCCOC(=O)CCCNCc1cc(=O)n2ccsc2n1
InChIInChI=1S/C13H17N3O3S/c1-2-19-12(18)4-3-5-14-9-10-8-11(17)16-6-7-20-13(16)15-10/h6-8,14H,2-5,9H2,1H3
InChIKeyUULYTDJCQLKAIK-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.19
Rot. Bonds7

About ethyl 4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoate

ethyl 4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoate (PubChem CID 60638789) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is ethyl 4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoate
PubChem CID60638789
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Nameethyl 4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoate
SMILESCCOC(=O)CCCNCc1cc(=O)n2ccsc2n1
InChIInChI=1S/C13H17N3O3S/c1-2-19-12(18)4-3-5-14-9-10-8-11(17)16-6-7-20-13(16)15-10/h6-8,14H,2-5,9H2,1H3
InChIKeyUULYTDJCQLKAIK-UHFFFAOYSA-N
XLogP1.19
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoate?
The IUPAC name of ethyl 4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoate (CID 60638789) is ethyl 4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoate.
What is the SMILES notation for ethyl 4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoate?
The canonical SMILES for ethyl 4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoate is CCOC(=O)CCCNCc1cc(=O)n2ccsc2n1.
What is the InChIKey of ethyl 4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoate?
The InChIKey is UULYTDJCQLKAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-2-19-12(18)4-3-5-14-9-10-8-11(17)16-6-7-20-13(16)15-10/h6-8,14H,2-5,9H2,1H3.
What are the key properties of ethyl 4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoate?
ethyl 4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoate has a molecular weight of 295.36 g/mol, XLogP of 1.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoate is sourced from PubChem (CID 60638789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).