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5350-09-4 molecular structure
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3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

ChemBase ID: 36985
Molecular Formular: C10H9NO2S2
Molecular Mass: 239.31396
Monoisotopic Mass: 239.00747053
SMILES and InChIs

SMILES:
N1(C(=O)CSC1=S)c1ccc(cc1)OC
Canonical SMILES:
COc1ccc(cc1)N1C(=S)SCC1=O
InChI:
InChI=1S/C10H9NO2S2/c1-13-8-4-2-7(3-5-8)11-9(12)6-15-10(11)14/h2-5H,6H2,1H3
InChIKey:
BEYLABROUJKUBN-UHFFFAOYSA-N

Cite this record

CBID:36985 http://www.chembase.cn/molecule-36985.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
IUPAC Traditional name
3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
Synonyms
3-(4-Methoxyphenyl)-2-thioxo-1,3-thiazolidin-4-one
CAS Number
5350-09-4
MDL Number
MFCD00126046
PubChem SID
161000292
PubChem CID
220736

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
039778 external link Add to cart Please log in.
Data Source Data ID
PubChem 220736 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.405327  H Acceptors
H Donor LogD (pH = 5.5) 2.3360686 
LogD (pH = 7.4) 2.3360686  Log P 2.3360686 
Molar Refractivity 64.668 cm3 Polarizability 25.376848 Å3
Polar Surface Area 29.54 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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