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5-({6-[(2-fluorophenyl)methoxy]naphthalen-2-yl}methyl)-1,3-thiazolidine-2,4-dione
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ChemBase ID:
128580
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Molecular Formular:
C21H16FNO3S
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Molecular Mass:
381.4200432
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Monoisotopic Mass:
381.0834926
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SMILES and InChIs
SMILES:
c1ccc(c(c1)COc1cc2c(cc1)cc(cc2)CC1C(=O)NC(=O)S1)F
Canonical SMILES:
O=C1NC(=O)C(S1)Cc1ccc2c(c1)ccc(c2)OCc1ccccc1F
InChI:
InChI=1S/C21H16FNO3S/c22-18-4-2-1-3-16(18)12-26-17-8-7-14-9-13(5-6-15(14)11-17)10-19-20(24)23-21(25)27-19/h1-9,11,19H,10,12H2,(H,23,24,25)
InChIKey:
PKWDZWYVIHVNKS-UHFFFAOYSA-N
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Cite this record
CBID:128580 http://www.chembase.cn/molecule-128580.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-({6-[(2-fluorophenyl)methoxy]naphthalen-2-yl}methyl)-1,3-thiazolidine-2,4-dione
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IUPAC Traditional name
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Synonyms
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CAS Number
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PubChem SID
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PubChem CID
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KEGG ID
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Unique Ingredient Identifier
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Wikipedia Title
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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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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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7.6135864
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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4.6430144
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LogD (pH = 7.4)
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4.442088
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Log P
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4.646307
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Molar Refractivity
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102.3949 cm3
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Polarizability
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40.60792 Å3
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Polar Surface Area
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55.4 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Pharmacology Properties
Bioassay(PubChem)
Legal Status
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Uncontrolled
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Show
data source
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DETAILS
DETAILS
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent