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6326-22-3 molecular structure
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(5E)-5-[(3,4-dichlorophenyl)methylidene]-2-sulfanyl-4,5-dihydro-1,3-thiazol-4-one

ChemBase ID: 37375
Molecular Formular: C10H5Cl2NOS2
Molecular Mass: 290.1888
Monoisotopic Mass: 288.91896115
SMILES and InChIs

SMILES:
C\1(=C/c2cc(c(cc2)Cl)Cl)/C(=O)N=C(S1)S
Canonical SMILES:
SC1=NC(=O)/C(=C\c2ccc(c(c2)Cl)Cl)/S1
InChI:
InChI=1S/C10H5Cl2NOS2/c11-6-2-1-5(3-7(6)12)4-8-9(14)13-10(15)16-8/h1-4H,(H,13,14,15)/b8-4+
InChIKey:
ZLJFJFLVZUHVOW-XBXARRHUSA-N

Cite this record

CBID:37375 http://www.chembase.cn/molecule-37375.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5E)-5-[(3,4-dichlorophenyl)methylidene]-2-sulfanyl-4,5-dihydro-1,3-thiazol-4-one
IUPAC Traditional name
(5E)-5-[(3,4-dichlorophenyl)methylidene]-2-sulfanyl-1,3-thiazol-4-one
Synonyms
(5E)-5-(3,4-Dichlorobenzylidene)-2-mercapto-1,3-thiazol-4(5H)-one
CAS Number
6326-22-3
MDL Number
MFCD04969010
PubChem SID
161000682
PubChem CID
5712385

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5712385 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polar Surface Area 29.43 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 5.4463806 
H Acceptors H Donor
LogD (pH = 5.5) 3.6443841  LogD (pH = 7.4) 2.8537278 
Log P 3.9390635  Molar Refractivity 72.2793 cm3
Polarizability 27.600569 Å3

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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