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153567-97-6 molecular structure
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(5E)-2-sulfanyl-5-[(2,4,6-trimethylphenyl)methylidene]-4,5-dihydro-1,3-thiazol-4-one

ChemBase ID: 37409
Molecular Formular: C13H13NOS2
Molecular Mass: 263.37842
Monoisotopic Mass: 263.04385604
SMILES and InChIs

SMILES:
C\1(=C/c2c(cc(cc2C)C)C)/C(=O)N=C(S1)S
Canonical SMILES:
O=C1N=C(S/C/1=C/c1c(C)cc(cc1C)C)S
InChI:
InChI=1S/C13H13NOS2/c1-7-4-8(2)10(9(3)5-7)6-11-12(15)14-13(16)17-11/h4-6H,1-3H3,(H,14,15,16)/b11-6+
InChIKey:
JHAHQBBMMGFVIS-IZZDOVSWSA-N

Cite this record

CBID:37409 http://www.chembase.cn/molecule-37409.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5E)-2-sulfanyl-5-[(2,4,6-trimethylphenyl)methylidene]-4,5-dihydro-1,3-thiazol-4-one
IUPAC Traditional name
(5E)-2-sulfanyl-5-[(2,4,6-trimethylphenyl)methylidene]-1,3-thiazol-4-one
Synonyms
(5E)-2-Mercapto-5-(mesitylmethylene)-1,3-thiazol-4(5H)-one
CAS Number
153567-97-6
MDL Number
MFCD04969054
PubChem SID
161000716
PubChem CID
1361099

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1361099 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.1196666  H Acceptors
H Donor LogD (pH = 5.5) 4.1852303 
LogD (pH = 7.4) 3.3438206  Log P 4.2712383 
Molar Refractivity 77.7933 cm3 Polarizability 29.081999 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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