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Ethyl 2,3-dihydro-7-methyl-2-[[2-(1-methylethoxy)phenyl]methylene]-3-oxo-5-[4-(2-propen-1-yloxy)phenyl]-5H-thiazolo[3,2-a]pyrimidine-6-carboxylate

HCID 4589112
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Basic information

CAS
445405-02-7
Standard SMILES
C=CCOc1ccc(C2C(C(=O)OCC)=C(C)N=c3sc(=Cc4ccccc4OC(C)C)c(=O)n32)cc1
InChIKey
LSBCRWZRSDMHRX-UHFFFAOYSA-N
Molecular formula
C29H30N2O5S
Average molar mass
518.6 g/mol
Monoisotopic mass
518.18754324

Names & identifiers

Preferred name
Ethyl 2,3-dihydro-7-methyl-2-[[2-(1-methylethoxy)phenyl]methylene]-3-oxo-5-[4-(2-propen-1-yloxy)phenyl]-5H-thiazolo[3,2-a]pyrimidine-6-carboxylate
IUPAC
ethyl 7-methyl-3-oxo-2-[(2-propan-2-yloxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
English name
ethyl 5-[4-(allyloxy)phenyl]-2-(2-isopropoxybenzylidene)-7-methyl-3-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
Molecular formula
C29H30N2O5S
Molecular weight
518.63

Names & synonyms

DTXSID001100613445405-02-7Ethyl 2,3-dihydro-7-methyl-2-[[2-(1-methylethoxy)phenyl]methylene]-3-oxo-5-[4-(2-propen-1-yloxy)phenyl]-5H-thiazolo[3,2-a]pyrimidine-6-carboxylateethyl 5-[4-(allyloxy)phenyl]-2-(2-isopropoxybenzylidene)-7-methyl-3-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

Database identifiers

CAS
445405-02-7
PubChem CID
4589112
DTXSID
DTXSID001100613

Properties

Computed structural properties

XLogP
5.9
Topological polar surface area
103 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
7
Rotatable bonds
10
Heavy atoms
37
Formal charge
0
Complexity
963

Physicochemical properties

Boiling point
643.233 · 643.233±65.00 °C(Press: 760.00 Torr)(predicted)
Density
1.222 · 1.222±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
pka
-4.081 · -4.081±0.70(predicted)

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