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403811-55-2 molecular structure
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(5E)-5-[(4-ethylphenyl)methylidene]-2-sulfanyl-4,5-dihydro-1,3-thiazol-4-one

ChemBase ID: 37348
Molecular Formular: C12H11NOS2
Molecular Mass: 249.35184
Monoisotopic Mass: 249.02820598
SMILES and InChIs

SMILES:
C\1(=C/c2ccc(cc2)CC)/C(=O)N=C(S1)S
Canonical SMILES:
CCc1ccc(cc1)/C=C\1/SC(=NC1=O)S
InChI:
InChI=1S/C12H11NOS2/c1-2-8-3-5-9(6-4-8)7-10-11(14)13-12(15)16-10/h3-7H,2H2,1H3,(H,13,14,15)/b10-7+
InChIKey:
SVXDHPADAXBMFB-JXMROGBWSA-N

Cite this record

CBID:37348 http://www.chembase.cn/molecule-37348.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5E)-5-[(4-ethylphenyl)methylidene]-2-sulfanyl-4,5-dihydro-1,3-thiazol-4-one
IUPAC Traditional name
(5E)-5-[(4-ethylphenyl)methylidene]-2-sulfanyl-1,3-thiazol-4-one
Synonyms
(5E)-5-(4-Ethylbenzylidene)-2-mercapto-1,3-thiazol-4(5H)-one
CAS Number
403811-55-2
MDL Number
MFCD04969046
PubChem SID
161000655
PubChem CID
1271002

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1271002 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.9687457  H Acceptors
H Donor LogD (pH = 5.5) 3.572407 
LogD (pH = 7.4) 2.7105696  Log P 3.6889641 
Molar Refractivity 72.3119 cm3 Polarizability 27.39355 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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