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5-({4-[2-(5-acetylpyridin-2-yl)ethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione
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ChemBase ID:
159425
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Molecular Formular:
C19H18N2O4S
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Molecular Mass:
370.42222
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Monoisotopic Mass:
370.09872807
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SMILES and InChIs
SMILES:
n1cc(ccc1CCOc1ccc(cc1)CC1C(=O)NC(=O)S1)C(=O)C
Canonical SMILES:
O=C1NC(=O)C(S1)Cc1ccc(cc1)OCCc1ccc(cn1)C(=O)C
InChI:
InChI=1S/C19H18N2O4S/c1-12(22)14-4-5-15(20-11-14)8-9-25-16-6-2-13(3-7-16)10-17-18(23)21-19(24)26-17/h2-7,11,17H,8-10H2,1H3,(H,21,23,24)
InChIKey:
JMLKLMFMQRAJNI-UHFFFAOYSA-N
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Cite this record
CBID:159425 http://www.chembase.cn/molecule-159425.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-({4-[2-(5-acetylpyridin-2-yl)ethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione
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IUPAC Traditional name
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5-({4-[2-(5-acetylpyridin-2-yl)ethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione
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Synonyms
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5-[[4-[2-(5-Acetyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4thiazolidinedione
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Keto-Pioglitazone (M-III)
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Keto PioglitazoneSee K200600
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Keto Pioglitazone (M-III)
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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6.6146984
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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2.1270444
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LogD (pH = 7.4)
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1.3495002
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Log P
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2.1725879
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Molar Refractivity
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98.1514 cm3
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Polarizability
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38.092693 Å3
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Polar Surface Area
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85.36 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
TRC
REFERENCES
REFERENCES
From Suppliers
Google Scholar
PubMed
Google Books
- • Tanis, S.P., et al.: J. Med. Chem., 39, 5053 (1996)
- • Tanis, S.P., et al.: J. Med. Chem., 39, 5053 (1999)
- • Christensen, M., et al.: J. Clin. Pharmacol., 45, 1137 (1999)
- • Jaakkola, T., et al.: Brit. J. Clin. Pharmacol., 61, 70 (1999)
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PATENTS
PATENTS
PubChem Patent
Google Patent