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33992-80-2 molecular structure
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(5E)-5-[(4-methylphenyl)methylidene]-2-sulfanyl-4,5-dihydro-1,3-thiazol-4-one

ChemBase ID: 37353
Molecular Formular: C11H9NOS2
Molecular Mass: 235.32526
Monoisotopic Mass: 235.01255591
SMILES and InChIs

SMILES:
C\1(=C/c2ccc(cc2)C)/C(=O)N=C(S1)S
Canonical SMILES:
O=C1N=C(S/C/1=C/c1ccc(cc1)C)S
InChI:
InChI=1S/C11H9NOS2/c1-7-2-4-8(5-3-7)6-9-10(13)12-11(14)15-9/h2-6H,1H3,(H,12,13,14)/b9-6+
InChIKey:
RAXPMQHOSGNELK-RMKNXTFCSA-N

Cite this record

CBID:37353 http://www.chembase.cn/molecule-37353.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5E)-5-[(4-methylphenyl)methylidene]-2-sulfanyl-4,5-dihydro-1,3-thiazol-4-one
IUPAC Traditional name
(5E)-5-[(4-methylphenyl)methylidene]-2-sulfanyl-1,3-thiazol-4-one
Synonyms
(5E)-2-Mercapto-5-(4-methylbenzylidene)-1,3-thiazol-4(5H)-one
CAS Number
33992-80-2
MDL Number
MFCD04969042
PubChem SID
161000660
PubChem CID
1419165

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1419165 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.025756  H Acceptors
H Donor LogD (pH = 5.5) 3.1403282 
LogD (pH = 7.4) 2.2840583  Log P 3.2443955 
Molar Refractivity 67.7109 cm3 Polarizability 25.55126 Å3
Polar Surface Area 29.43 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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