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430464-08-7 molecular structure
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(4Z)-4-[(3-bromo-4-methoxyphenyl)methylidene]-2-(methylsulfanyl)-4,5-dihydro-1,3-thiazol-5-one

ChemBase ID: 311700
Molecular Formular: C12H10BrNO2S2
Molecular Mass: 344.2473
Monoisotopic Mass: 342.93363257
SMILES and InChIs

SMILES:
S1C(=N/C(=C\c2cc(c(cc2)OC)Br)/C1=O)SC
Canonical SMILES:
CSC1=N/C(=C\c2ccc(c(c2)Br)OC)/C(=O)S1
InChI:
InChI=1S/C12H10BrNO2S2/c1-16-10-4-3-7(5-8(10)13)6-9-11(15)18-12(14-9)17-2/h3-6H,1-2H3/b9-6-
InChIKey:
WEBQBZVQQKVABN-TWGQIWQCSA-N

Cite this record

CBID:311700 http://www.chembase.cn/molecule-311700.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4Z)-4-[(3-bromo-4-methoxyphenyl)methylidene]-2-(methylsulfanyl)-4,5-dihydro-1,3-thiazol-5-one
IUPAC Traditional name
(4Z)-4-[(3-bromo-4-methoxyphenyl)methylidene]-2-(methylsulfanyl)-1,3-thiazol-5-one
Synonyms
(4Z)-4-(3-bromo-4-methoxybenzylidene)-2-(methylthio)-1,3-thiazol-5(4H)-one
CAS Number
430464-08-7
MDL Number
MFCD02377460

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.414501  LogD (pH = 7.4) 4.414501 
Log P 4.414501  Molar Refractivity 81.6067 cm3
Polarizability 30.971596 Å3 Polar Surface Area 38.66 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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