N-(2,2-diethoxyethyl)-7-hydroxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C13H17N3O5S — CID 135853301

IUPACN-(2,2-diethoxyethyl)-7-hydroxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCCOC(CNC(=O)c1c(O)nc2sccn2c1=O)OCC
InChIInChI=1S/C13H17N3O5S/c1-3-20-8(21-4-2)7-14-10(17)9-11(18)15-13-16(12(9)19)5-6-22-13/h5-6,8,18H,3-4,7H2,1-2H3,(H,14,17)
InChIKeyWSRBFKPCONGQLW-UHFFFAOYSA-N
MW327.36 g/mol
LogP0.59
Rot. Bonds7

About N-(2,2-diethoxyethyl)-7-hydroxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

N-(2,2-diethoxyethyl)-7-hydroxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 135853301) has the molecular formula C13H17N3O5S and a molecular weight of 327.36 g/mol. Its IUPAC name is N-(2,2-diethoxyethyl)-7-hydroxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(2,2-diethoxyethyl)-7-hydroxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID135853301
Molecular FormulaC13H17N3O5S
Molecular Weight327.36 g/mol
Exact Mass327.09
IUPAC NameN-(2,2-diethoxyethyl)-7-hydroxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCCOC(CNC(=O)c1c(O)nc2sccn2c1=O)OCC
InChIInChI=1S/C13H17N3O5S/c1-3-20-8(21-4-2)7-14-10(17)9-11(18)15-13-16(12(9)19)5-6-22-13/h5-6,8,18H,3-4,7H2,1-2H3,(H,14,17)
InChIKeyWSRBFKPCONGQLW-UHFFFAOYSA-N
XLogP0.59
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-diethoxyethyl)-7-hydroxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The IUPAC name of N-(2,2-diethoxyethyl)-7-hydroxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 135853301) is N-(2,2-diethoxyethyl)-7-hydroxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(2,2-diethoxyethyl)-7-hydroxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-(2,2-diethoxyethyl)-7-hydroxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CCOC(CNC(=O)c1c(O)nc2sccn2c1=O)OCC.
What is the InChIKey of N-(2,2-diethoxyethyl)-7-hydroxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The InChIKey is WSRBFKPCONGQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5S/c1-3-20-8(21-4-2)7-14-10(17)9-11(18)15-13-16(12(9)19)5-6-22-13/h5-6,8,18H,3-4,7H2,1-2H3,(H,14,17).
What are the key properties of N-(2,2-diethoxyethyl)-7-hydroxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
N-(2,2-diethoxyethyl)-7-hydroxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 327.36 g/mol, XLogP of 0.59, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-diethoxyethyl)-7-hydroxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135853301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).