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164256566 molecular structure
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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

ChemBase ID: 200656
Molecular Formular: C19H20N2O5S
Molecular Mass: 388.4375
Monoisotopic Mass: 388.10929275
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

Cite this record

CBID:200656 http://www.chembase.cn/molecule-200656.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{2-[(3-methoxyphenyl)amino]-1,3-thiazol-4-yl}-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
IUPAC Traditional name
3-{2-[(3-methoxyphenyl)amino]-1,3-thiazol-4-yl}-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
PubChem SID
164256566
PubChem CID
2952635

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2952635 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.816103  H Acceptors
H Donor LogD (pH = 5.5) 3.6048436 
LogD (pH = 7.4) 3.6051397  Log P 3.6051452 
Molar Refractivity 96.7372 cm3 Polarizability 38.090004 Å3
Polar Surface Area 86.75 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Description
Isomers (3:1) expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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