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349-33-7 molecular structure
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(5E)-5-[(3-fluorophenyl)methylidene]-2-sulfanyl-4,5-dihydro-1,3-thiazol-4-one

ChemBase ID: 37380
Molecular Formular: C10H6FNOS2
Molecular Mass: 239.2891432
Monoisotopic Mass: 238.98748404
SMILES and InChIs

SMILES:
C\1(=C/c2cc(ccc2)F)/C(=O)N=C(S1)S
Canonical SMILES:
Fc1cccc(c1)/C=C\1/SC(=NC1=O)S
InChI:
InChI=1S/C10H6FNOS2/c11-7-3-1-2-6(4-7)5-8-9(13)12-10(14)15-8/h1-5H,(H,12,13,14)/b8-5+
InChIKey:
BGYGQXZHOBKLTR-VMPITWQZSA-N

Cite this record

CBID:37380 http://www.chembase.cn/molecule-37380.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5E)-5-[(3-fluorophenyl)methylidene]-2-sulfanyl-4,5-dihydro-1,3-thiazol-4-one
IUPAC Traditional name
(5E)-5-[(3-fluorophenyl)methylidene]-2-sulfanyl-1,3-thiazol-4-one
Synonyms
(5E)-5-(3-Fluorobenzylidene)-2-mercapto-1,3-thiazol-4(5H)-one
CAS Number
349-33-7
MDL Number
MFCD04969013
PubChem SID
161000687
PubChem CID
1619395

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1619395 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.664555  H Acceptors
H Donor LogD (pH = 5.5) 2.6680577 
LogD (pH = 7.4) 1.821627  Log P 2.873676 
Molar Refractivity 62.8861 cm3 Polarizability 23.46687 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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