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352700-55-1 molecular structure
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(5E)-5-[(5-chloro-2-methoxyphenyl)methylidene]-2-sulfanyl-4,5-dihydro-1,3-thiazol-4-one

ChemBase ID: 37395
Molecular Formular: C11H8ClNO2S2
Molecular Mass: 285.76972
Monoisotopic Mass: 284.96849818
SMILES and InChIs

SMILES:
C\1(=C/c2c(ccc(c2)Cl)OC)/C(=O)N=C(S1)S
Canonical SMILES:
COc1ccc(cc1/C=C\1/SC(=NC1=O)S)Cl
InChI:
InChI=1S/C11H8ClNO2S2/c1-15-8-3-2-7(12)4-6(8)5-9-10(14)13-11(16)17-9/h2-5H,1H3,(H,13,14,16)/b9-5+
InChIKey:
YCJQKTBKSKFQEJ-WEVVVXLNSA-N

Cite this record

CBID:37395 http://www.chembase.cn/molecule-37395.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5E)-5-[(5-chloro-2-methoxyphenyl)methylidene]-2-sulfanyl-4,5-dihydro-1,3-thiazol-4-one
IUPAC Traditional name
(5E)-5-[(5-chloro-2-methoxyphenyl)methylidene]-2-sulfanyl-1,3-thiazol-4-one
Synonyms
(5E)-5-(5-Chloro-2-methoxybenzylidene)-2-mercapto-1,3-thiazol-4(5H)-one
CAS Number
352700-55-1
MDL Number
MFCD04968969
PubChem SID
161000702
PubChem CID
1222411

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1222411 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.637648  H Acceptors
H Donor LogD (pH = 5.5) 2.9618936 
LogD (pH = 7.4) 2.1204262  Log P 3.1773477 
Molar Refractivity 73.9377 cm3 Polarizability 28.19532 Å3
Polar Surface Area 38.66 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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