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103788-60-9 molecular structure
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(5E)-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

ChemBase ID: 51762
Molecular Formular: C10H7NO3S
Molecular Mass: 221.23248
Monoisotopic Mass: 221.01466409
SMILES and InChIs

SMILES:
N1C(=O)S/C(=C/c2ccc(cc2)O)/C1=O
Canonical SMILES:
O=C1NC(=O)S/C/1=C/c1ccc(cc1)O
InChI:
InChI=1S/C10H7NO3S/c12-7-3-1-6(2-4-7)5-8-9(13)11-10(14)15-8/h1-5,12H,(H,11,13,14)/b8-5+
InChIKey:
ARHIHDVVUHVQCP-VMPITWQZSA-N

Cite this record

CBID:51762 http://www.chembase.cn/molecule-51762.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5E)-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
IUPAC Traditional name
(5E)-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
Synonyms
5-[(E)-(4-Hydroxyphenyl)methylidene]-1,3-thiazolane-2,4-dione
CAS Number
103788-60-9
MDL Number
MFCD00640639
PubChem SID
162056525
PubChem CID
1276528

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1276528 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.8856993  H Acceptors
H Donor LogD (pH = 5.5) 1.5446303 
LogD (pH = 7.4) 1.4242405  Log P 1.5463936 
Molar Refractivity 58.2019 cm3 Polarizability 21.822752 Å3
Polar Surface Area 66.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
300 - 301 °C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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