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Ethyl 5-(1,3-benzodioxol-5-yl)-2-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylene]-2,3-dihydro-7-methyl-3-oxo-5H-thiazolo[3,2-a]pyrimidine-6-carboxylate

HCID 4211933
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Basic information

CAS
309921-60-6
Standard SMILES
CCOC(=O)C1=C(C)N=c2sc(=Cc3cc(OC)c(O)cc3Br)c(=O)n2C1c1ccc2c(c1)OCO2
InChIKey
AVRMVAKQRGQILG-UHFFFAOYSA-N
Molecular formula
C25H21BrN2O7S
Average molar mass
573.4 g/mol
Monoisotopic mass
572.02528

Names & identifiers

Preferred name
Ethyl 5-(1,3-benzodioxol-5-yl)-2-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylene]-2,3-dihydro-7-methyl-3-oxo-5H-thiazolo[3,2-a]pyrimidine-6-carboxylate
IUPAC
ethyl 5-(1,3-benzodioxol-5-yl)-2-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

Names & synonyms

ChemDiv1_012241Oprea1_390933DTXSID601100378309921-60-6Ethyl 5-(1,3-benzodioxol-5-yl)-2-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylene]-2,3-dihydro-7-methyl-3-oxo-5H-thiazolo[3,2-a]pyrimidine-6-carboxylate

Database identifiers

CAS
309921-60-6
PubChem CID
4211933
DTXSID
DTXSID601100378

Properties

Computed structural properties

XLogP
4.6
Topological polar surface area
132 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
9
Rotatable bonds
6
Heavy atoms
36
Formal charge
0
Complexity
1,000

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