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ethyl 2-[[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylidene]-5-(3-methoxy-4-methylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

HCID 178817536
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Basic informationNames & identifiersPropertiesChemistry & industryRelated reactionsCompound notes
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Basic information

CAS
496952-53-5
Standard SMILES
CCOC(=O)C1=C(C)N=c2sc(=Cc3cc(Br)c(OCC(N)=O)c(OCC)c3)c(=O)n2C1c1ccc(C)c(OC)c1
InChIKey
XYXBGMZEQPXFAC-UHFFFAOYSA-N
Molecular formula
C29H30BrN3O7S
Average molar mass
644.5 g/mol

Names & identifiers

Preferred name
ethyl 2-[[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylidene]-5-(3-methoxy-4-methylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
IUPAC
ethyl 2-[[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylidene]-5-(3-methoxy-4-methylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
English name
ethyl 2-[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxybenzylidene]-5-(3-methoxy-4-methylphenyl)-7-methyl-3-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
Molecular formula
C29H30BrN3O7S
Molecular weight
644.54

Names & synonyms

ethyl 2-[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxybenzylidene]-5-(3-methoxy-4-methylphenyl)-7-methyl-3-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

Database identifiers

CAS
496952-53-5

Properties

Computed structural properties

XLogP
4.7
Topological polar surface area
155 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
9
Rotatable bonds
11
Heavy atoms
41
Formal charge
0
Complexity
1,110

Physicochemical properties

Boiling point
771.512 · 771.512±70.00 °C(Press: 760.00 Torr)(predicted)
Density
1.474 · 1.474±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
pka
15.125 · 15.125±0.40(predicted)

Chemistry & industry

Suppliers1 total

SPECS[email protected]

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Compound notes

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On this pageBasic informationNames & identifiersPropertiesChemistry & industryRelated reactionsCompound notes