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153567-96-5 molecular structure
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(5E)-5-[(2,5-dimethylphenyl)methylidene]-2-sulfanyl-4,5-dihydro-1,3-thiazol-4-one

ChemBase ID: 37386
Molecular Formular: C12H11NOS2
Molecular Mass: 249.35184
Monoisotopic Mass: 249.02820598
SMILES and InChIs

SMILES:
C\1(=C/c2c(ccc(c2)C)C)/C(=O)N=C(S1)S
Canonical SMILES:
Cc1ccc(cc1/C=C\1/SC(=NC1=O)S)C
InChI:
InChI=1S/C12H11NOS2/c1-7-3-4-8(2)9(5-7)6-10-11(14)13-12(15)16-10/h3-6H,1-2H3,(H,13,14,15)/b10-6+
InChIKey:
MAJYXNRQWPLXHB-UXBLZVDNSA-N

Cite this record

CBID:37386 http://www.chembase.cn/molecule-37386.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5E)-5-[(2,5-dimethylphenyl)methylidene]-2-sulfanyl-4,5-dihydro-1,3-thiazol-4-one
IUPAC Traditional name
(5E)-5-[(2,5-dimethylphenyl)methylidene]-2-sulfanyl-1,3-thiazol-4-one
Synonyms
(5E)-5-(2,5-Dimethylbenzylidene)-2-mercapto-1,3-thiazol-4(5H)-one
CAS Number
153567-96-5
MDL Number
MFCD04969076
PubChem SID
161000693
PubChem CID
1357376

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1357376 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.075331  H Acceptors
H Donor LogD (pH = 5.5) 3.663657 
LogD (pH = 7.4) 2.8143618  Log P 3.757817 
Molar Refractivity 72.7521 cm3 Polarizability 27.316507 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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