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3-{2-[(3-methoxyphenyl)amino]-1,3-thiazol-4-yl}-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
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ChemBase ID:
200656
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Molecular Formular:
C19H20N2O5S
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Molecular Mass:
388.4375
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Monoisotopic Mass:
388.10929275
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SMILES and InChIs
SMILES:
C12(C(=O)OC(c3nc(sc3)Nc3cc(OC)ccc3)(C1)C)C(=O)OC(C2)C
Canonical SMILES:
COc1cccc(c1)Nc1scc(n1)C1(C)OC(=O)C2(C1)CC(OC2=O)C
InChI:
InChI=1S/C19H20N2O5S/c1-11-8-19(15(22)25-11)10-18(2,26-16(19)23)14-9-27-17(21-14)20-12-5-4-6-13(7-12)24-3/h4-7,9,11H,8,10H2,1-3H3,(H,20,21)
InChIKey:
LAQJNCRUNZPDBE-UHFFFAOYSA-N
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Cite this record
CBID:200656 http://www.chembase.cn/molecule-200656.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-{2-[(3-methoxyphenyl)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-[(3-methoxyphenyl)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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12.816103
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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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3.6048436
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LogD (pH = 7.4)
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3.6051397
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Log P
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3.6051452
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Molar Refractivity
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96.7372 cm3
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Polarizability
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38.090004 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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4
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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 (3:1)
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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