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81154-09-8 molecular structure
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(5E)-5-[(2-methoxyphenyl)methylidene]-2-sulfanyl-4,5-dihydro-1,3-thiazol-4-one

ChemBase ID: 37383
Molecular Formular: C11H9NO2S2
Molecular Mass: 251.32466
Monoisotopic Mass: 251.00747053
SMILES and InChIs

SMILES:
C\1(=C/c2c(cccc2)OC)/C(=O)N=C(S1)S
Canonical SMILES:
COc1ccccc1/C=C\1/SC(=NC1=O)S
InChI:
InChI=1S/C11H9NO2S2/c1-14-8-5-3-2-4-7(8)6-9-10(13)12-11(15)16-9/h2-6H,1H3,(H,12,13,15)/b9-6+
InChIKey:
WMOIFFNCPPXJMB-RMKNXTFCSA-N

Cite this record

CBID:37383 http://www.chembase.cn/molecule-37383.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5E)-5-[(2-methoxyphenyl)methylidene]-2-sulfanyl-4,5-dihydro-1,3-thiazol-4-one
IUPAC Traditional name
(5E)-5-[(2-methoxyphenyl)methylidene]-2-sulfanyl-1,3-thiazol-4-one
Synonyms
(5E)-2-Mercapto-5-(2-methoxybenzylidene)-1,3-thiazol-4(5H)-one
CAS Number
81154-09-8
MDL Number
MFCD04969030
PubChem SID
161000690
PubChem CID
1206904

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1206904 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.890593  H Acceptors
H Donor LogD (pH = 5.5) 2.4375925 
LogD (pH = 7.4) 1.5724535  Log P 2.573303 
Molar Refractivity 69.1329 cm3 Polarizability 26.308119 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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