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100063-24-9 molecular structure
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(5E)-5-[(4-ethoxyphenyl)methylidene]-2-sulfanyl-4,5-dihydro-1,3-thiazol-4-one

ChemBase ID: 37382
Molecular Formular: C12H11NO2S2
Molecular Mass: 265.35124
Monoisotopic Mass: 265.0231206
SMILES and InChIs

SMILES:
C\1(=C/c2ccc(cc2)OCC)/C(=O)N=C(S1)S
Canonical SMILES:
CCOc1ccc(cc1)/C=C\1/SC(=NC1=O)S
InChI:
InChI=1S/C12H11NO2S2/c1-2-15-9-5-3-8(4-6-9)7-10-11(14)13-12(16)17-10/h3-7H,2H2,1H3,(H,13,14,16)/b10-7+
InChIKey:
POAHNNUHMFNSCH-JXMROGBWSA-N

Cite this record

CBID:37382 http://www.chembase.cn/molecule-37382.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5E)-5-[(4-ethoxyphenyl)methylidene]-2-sulfanyl-4,5-dihydro-1,3-thiazol-4-one
IUPAC Traditional name
(5E)-5-[(4-ethoxyphenyl)methylidene]-2-sulfanyl-1,3-thiazol-4-one
Synonyms
(5E)-5-(4-Ethoxybenzylidene)-2-mercapto-1,3-thiazol-4(5H)-one
CAS Number
100063-24-9
MDL Number
MFCD04969033
PubChem SID
161000689
PubChem CID
5756954

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5756954 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.7930355  H Acceptors
H Donor LogD (pH = 5.5) 2.7669673 
LogD (pH = 7.4) 1.9047849  Log P 2.930111 
Molar Refractivity 73.8815 cm3 Polarizability 28.145573 Å3
Polar Surface Area 38.66 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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