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6320-49-6 molecular structure
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(5E)-5-[(5-chloro-2-hydroxyphenyl)methylidene]-2-sulfanyl-4,5-dihydro-1,3-thiazol-4-one

ChemBase ID: 37367
Molecular Formular: C10H6ClNO2S2
Molecular Mass: 271.74314
Monoisotopic Mass: 270.95284812
SMILES and InChIs

SMILES:
C\1(=C/c2c(ccc(c2)Cl)O)/C(=O)N=C(S1)S
Canonical SMILES:
Oc1ccc(cc1/C=C\1/SC(=NC1=O)S)Cl
InChI:
InChI=1S/C10H6ClNO2S2/c11-6-1-2-7(13)5(3-6)4-8-9(14)12-10(15)16-8/h1-4,13H,(H,12,14,15)/b8-4+
InChIKey:
OYUGKKNIIOTAPN-XBXARRHUSA-N

Cite this record

CBID:37367 http://www.chembase.cn/molecule-37367.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5E)-5-[(5-chloro-2-hydroxyphenyl)methylidene]-2-sulfanyl-4,5-dihydro-1,3-thiazol-4-one
IUPAC Traditional name
(5E)-5-[(5-chloro-2-hydroxyphenyl)methylidene]-2-sulfanyl-1,3-thiazol-4-one
Synonyms
(5E)-5-(5-Chloro-2-hydroxybenzylidene)-2-mercapto-1,3-thiazol-4(5H)-one
CAS Number
6320-49-6
MDL Number
MFCD04969069
PubChem SID
161000674
PubChem CID
5721452

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5721452 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.5855904  H Acceptors
H Donor LogD (pH = 5.5) 2.7955627 
LogD (pH = 7.4) 1.8977867  Log P 3.0314534 
Molar Refractivity 69.4554 cm3 Polarizability 26.29323 Å3
Polar Surface Area 49.66 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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