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217316-44-4 molecular structure
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(5E)-5-[(2-chloro-6-fluorophenyl)methylidene]-2-sulfanyl-4,5-dihydro-1,3-thiazol-4-one

ChemBase ID: 37381
Molecular Formular: C10H5ClFNOS2
Molecular Mass: 273.7342032
Monoisotopic Mass: 272.94851169
SMILES and InChIs

SMILES:
C\1(=C/c2c(cccc2Cl)F)/C(=O)N=C(S1)S
Canonical SMILES:
SC1=NC(=O)/C(=C\c2c(F)cccc2Cl)/S1
InChI:
InChI=1S/C10H5ClFNOS2/c11-6-2-1-3-7(12)5(6)4-8-9(14)13-10(15)16-8/h1-4H,(H,13,14,15)/b8-4+
InChIKey:
KBELKNAFHSPQRM-XBXARRHUSA-N

Cite this record

CBID:37381 http://www.chembase.cn/molecule-37381.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5E)-5-[(2-chloro-6-fluorophenyl)methylidene]-2-sulfanyl-4,5-dihydro-1,3-thiazol-4-one
IUPAC Traditional name
(5E)-5-[(2-chloro-6-fluorophenyl)methylidene]-2-sulfanyl-1,3-thiazol-4-one
Synonyms
(5E)-5-(2-Chloro-6-fluorobenzylidene)-2-mercapto-1,3-thiazol-4(5H)-one
CAS Number
217316-44-4
MDL Number
MFCD04969005
PubChem SID
161000688
PubChem CID
1385181

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1385181 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.4465885  H Acceptors
H Donor LogD (pH = 5.5) 3.1831362 
LogD (pH = 7.4) 2.3924108  Log P 3.4777207 
Molar Refractivity 67.6909 cm3 Polarizability 25.400097 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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