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

C14H19N3O3S — CID 60638818

IUPACethyl 4-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoate
SMILESCCOC(=O)CCCNCc1cc(=O)n2c(C)csc2n1
InChIInChI=1S/C14H19N3O3S/c1-3-20-13(19)5-4-6-15-8-11-7-12(18)17-10(2)9-21-14(17)16-11/h7,9,15H,3-6,8H2,1-2H3
InChIKeyWORRSJZMCQECTR-UHFFFAOYSA-N
MW309.39 g/mol
LogP1.50
Rot. Bonds7

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

ethyl 4-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoate (PubChem CID 60638818) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is ethyl 4-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoate
PubChem CID60638818
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Nameethyl 4-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoate
SMILESCCOC(=O)CCCNCc1cc(=O)n2c(C)csc2n1
InChIInChI=1S/C14H19N3O3S/c1-3-20-13(19)5-4-6-15-8-11-7-12(18)17-10(2)9-21-14(17)16-11/h7,9,15H,3-6,8H2,1-2H3
InChIKeyWORRSJZMCQECTR-UHFFFAOYSA-N
XLogP1.50
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.50
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-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoate?
The IUPAC name of ethyl 4-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoate (CID 60638818) is ethyl 4-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoate.
What is the SMILES notation for ethyl 4-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoate?
The canonical SMILES for ethyl 4-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoate is CCOC(=O)CCCNCc1cc(=O)n2c(C)csc2n1.
What is the InChIKey of ethyl 4-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoate?
The InChIKey is WORRSJZMCQECTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-3-20-13(19)5-4-6-15-8-11-7-12(18)17-10(2)9-21-14(17)16-11/h7,9,15H,3-6,8H2,1-2H3.
What are the key properties of ethyl 4-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoate?
ethyl 4-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoate has a molecular weight of 309.39 g/mol, XLogP of 1.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoate is sourced from PubChem (CID 60638818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).