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3-{2-[(4-ethoxyphenyl)amino]-1,3-thiazol-4-yl}-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
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ChemBase ID:
200603
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Molecular Formular:
C20H22N2O5S
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Molecular Mass:
402.46408
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Monoisotopic Mass:
402.12494281
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SMILES and InChIs
SMILES:
C12(C(=O)OC(c3nc(sc3)Nc3ccc(cc3)OCC)(C1)C)C(=O)OC(C2)C
Canonical SMILES:
CCOc1ccc(cc1)Nc1scc(n1)C1(C)OC(=O)C2(C1)CC(OC2=O)C
InChI:
InChI=1S/C20H22N2O5S/c1-4-25-14-7-5-13(6-8-14)21-18-22-15(10-28-18)19(3)11-20(17(24)27-19)9-12(2)26-16(20)23/h5-8,10,12H,4,9,11H2,1-3H3,(H,21,22)
InChIKey:
WRSQOWMVQOLIQH-UHFFFAOYSA-N
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Cite this record
CBID:200603 http://www.chembase.cn/molecule-200603.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-{2-[(4-ethoxyphenyl)amino]-1,3-thiazol-4-yl}-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
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IUPAC Traditional name
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3-{2-[(4-ethoxyphenyl)amino]-1,3-thiazol-4-yl}-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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13.715925
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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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3.9616468
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LogD (pH = 7.4)
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3.961949
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Log P
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3.9619532
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Molar Refractivity
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101.4858 cm3
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Polarizability
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39.917812 Å3
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Polar Surface Area
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86.75 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
Product Information
Bioassay(PubChem)
Description
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Isomers (2:1)
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Show
data source
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Classification
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Derivatives & analogs of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent