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81154-18-9 molecular structure
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(5E)-5-[(4-chlorophenyl)methylidene]-2-sulfanyl-4,5-dihydro-1,3-thiazol-4-one

ChemBase ID: 37376
Molecular Formular: C10H6ClNOS2
Molecular Mass: 255.74374
Monoisotopic Mass: 254.9579335
SMILES and InChIs

SMILES:
C\1(=C/c2ccc(cc2)Cl)/C(=O)N=C(S1)S
Canonical SMILES:
O=C1N=C(S/C/1=C/c1ccc(cc1)Cl)S
InChI:
InChI=1S/C10H6ClNOS2/c11-7-3-1-6(2-4-7)5-8-9(13)12-10(14)15-8/h1-5H,(H,12,13,14)/b8-5+
InChIKey:
HIWUQEXWRIIIKB-VMPITWQZSA-N

Cite this record

CBID:37376 http://www.chembase.cn/molecule-37376.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5E)-5-[(4-chlorophenyl)methylidene]-2-sulfanyl-4,5-dihydro-1,3-thiazol-4-one
IUPAC Traditional name
(5E)-5-[(4-chlorophenyl)methylidene]-2-sulfanyl-1,3-thiazol-4-one
Synonyms
(5E)-5-(4-Chlorobenzylidene)-2-mercapto-1,3-thiazol-4(5H)-one
CAS Number
81154-18-9
MDL Number
MFCD04969011
PubChem SID
161000683
PubChem CID
1380233

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1380233 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.6680136  H Acceptors
H Donor LogD (pH = 5.5) 3.1306407 
LogD (pH = 7.4) 2.2836132  Log P 3.3350189 
Molar Refractivity 67.4745 cm3 Polarizability 25.660627 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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