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6322-57-2 molecular structure
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(5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanyl-4,5-dihydro-1,3-thiazol-4-one

ChemBase ID: 37368
Molecular Formular: C12H11NO3S2
Molecular Mass: 281.35064
Monoisotopic Mass: 281.01803522
SMILES and InChIs

SMILES:
C\1(=C/c2cc(c(cc2)O)OCC)/C(=O)N=C(S1)S
Canonical SMILES:
CCOc1cc(ccc1O)/C=C\1/SC(=NC1=O)S
InChI:
InChI=1S/C12H11NO3S2/c1-2-16-9-5-7(3-4-8(9)14)6-10-11(15)13-12(17)18-10/h3-6,14H,2H2,1H3,(H,13,15,17)/b10-6+
InChIKey:
BLHXTUCOFJOMCR-UXBLZVDNSA-N

Cite this record

CBID:37368 http://www.chembase.cn/molecule-37368.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanyl-4,5-dihydro-1,3-thiazol-4-one
IUPAC Traditional name
(5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanyl-1,3-thiazol-4-one
Synonyms
(5E)-5-(3-Ethoxy-4-hydroxybenzylidene)-2-mercapto-1,3-thiazol-4(5H)-one
CAS Number
6322-57-2
MDL Number
MFCD04969027
PubChem SID
161000675
PubChem CID
1389486

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1389486 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.7502146  H Acceptors
H Donor LogD (pH = 5.5) 2.450038 
LogD (pH = 7.4) 1.5869423  Log P 2.6265454 
Molar Refractivity 75.8624 cm3 Polarizability 28.76692 Å3
Polar Surface Area 58.89 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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