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164280631 molecular structure
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(4E)-N-{4H,5H,6H,7H,8H-cyclohepta[d][1,3]thiazol-2-yl}-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enamide

ChemBase ID: 224721
Molecular Formular: C25H30N2O5S
Molecular Mass: 470.5811
Monoisotopic Mass: 470.18754307
SMILES and InChIs

SMILES:
c12c(c(c(c(c1O)C/C=C(/CCC(=O)Nc1nc3c(s1)CCCCC3)\C)OC)C)COC2=O
Canonical SMILES:
COc1c(C/C=C(/CCC(=O)Nc2nc3c(s2)CCCCC3)\C)c(O)c2c(c1C)COC2=O
InChI:
InChI=1S/C25H30N2O5S/c1-14(10-12-20(28)27-25-26-18-7-5-4-6-8-19(18)33-25)9-11-16-22(29)21-17(13-32-24(21)30)15(2)23(16)31-3/h9,29H,4-8,10-13H2,1-3H3,(H,26,27,28)/b14-9+
InChIKey:
JYRKBSADYAJWGQ-NTEUORMPSA-N

Cite this record

CBID:224721 http://www.chembase.cn/molecule-224721.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4E)-N-{4H,5H,6H,7H,8H-cyclohepta[d][1,3]thiazol-2-yl}-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enamide
IUPAC Traditional name
(4E)-N-{4H,5H,6H,7H,8H-cyclohepta[d][1,3]thiazol-2-yl}-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide
PubChem SID
164280631
PubChem CID
52905241

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 52905241 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.725959  H Acceptors
H Donor LogD (pH = 5.5) 6.2080927 
LogD (pH = 7.4) 6.206097  Log P 6.2081203 
Molar Refractivity 129.7899 cm3 Polarizability 48.488525 Å3
Polar Surface Area 97.75 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

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