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1239610-60-6 molecular structure
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(5E)-5-{[4-(2-cyclohexylethoxy)-3-methoxyphenyl]methylidene}-1,3-thiazolidine-2,4-dione

ChemBase ID: 165205
Molecular Formular: C19H23NO4S
Molecular Mass: 361.45522
Monoisotopic Mass: 361.13477922
SMILES and InChIs

SMILES:
S1/C(=C/c2ccc(c(c2)OC)OCCC2CCCCC2)/C(=O)NC1=O
Canonical SMILES:
COc1cc(ccc1OCCC1CCCCC1)/C=C\1/SC(=O)NC1=O
InChI:
InChI=1S/C19H23NO4S/c1-23-16-11-14(12-17-18(21)20-19(22)25-17)7-8-15(16)24-10-9-13-5-3-2-4-6-13/h7-8,11-13H,2-6,9-10H2,1H3,(H,20,21,22)/b17-12+
InChIKey:
REFPRDWFDSQKAG-SFQUDFHCSA-N

Cite this record

CBID:165205 http://www.chembase.cn/molecule-165205.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5E)-5-{[4-(2-cyclohexylethoxy)-3-methoxyphenyl]methylidene}-1,3-thiazolidine-2,4-dione
IUPAC Traditional name
(5E)-5-{[4-(2-cyclohexylethoxy)-3-methoxyphenyl]methylidene}-1,3-thiazolidine-2,4-dione
Synonyms
5-[[4-(2-Cyclohexylethoxy)-3-methoxyphenyl]methylene]-2,4-thiazolidinedione
CAS Number
1239610-60-6
PubChem SID
162259338
PubChem CID
71315078

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C988015 external link Add to cart
PubChem 71315078 external link
Data Source Data ID Price
TRC
C988015 external link Add to cart Please log in.
Data Source Data ID
PubChem 71315078 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.9026146  H Acceptors
H Donor LogD (pH = 5.5) 4.013819 
LogD (pH = 7.4) 3.8983643  Log P 4.015515 
Molar Refractivity 99.5704 cm3 Polarizability 38.395943 Å3
Polar Surface Area 64.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C988015 external link
A thiazolidinedione analogue prepared for use as a 15-hydroxyprostaglandin dehydrogenase (15-PGDH) inhibitor and wound healing promoter.

REFERENCES

REFERENCES

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  • • Wu, Y. et al.: J. Med. Chem., 54, 5260 (2011)
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PATENTS

PATENTS

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INTERNET

INTERNET

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