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959746-77-1 molecular structure
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N-[3-(2-methoxyethyl)-4,5-dimethyl-2,3-dihydro-1,3-thiazol-2-ylidene]-2,2,3,3-tetramethylcyclopropane-1-carboxamide

ChemBase ID: 125566
Molecular Formular: C16H26N2O2S
Molecular Mass: 310.45484
Monoisotopic Mass: 310.17149908
SMILES and InChIs

SMILES:
Cc1c(s/c(=N\C(=O)C2C(C2(C)C)(C)C)/n1CCOC)C
Canonical SMILES:
COCCn1/c(=N/C(=O)C2C(C2(C)C)(C)C)/sc(c1C)C
InChI:
InChI=1S/C16H26N2O2S/c1-10-11(2)21-14(18(10)8-9-20-7)17-13(19)12-15(3,4)16(12,5)6/h12H,8-9H2,1-7H3
InChIKey:
JKGIMVBQKSRTGX-UHFFFAOYSA-N

Cite this record

CBID:125566 http://www.chembase.cn/molecule-125566.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[3-(2-methoxyethyl)-4,5-dimethyl-2,3-dihydro-1,3-thiazol-2-ylidene]-2,2,3,3-tetramethylcyclopropane-1-carboxamide
IUPAC Traditional name
N-[3-(2-methoxyethyl)-4,5-dimethyl-1,3-thiazol-2-ylidene]-2,2,3,3-tetramethylcyclopropane-1-carboxamide
Synonyms
A-836,339
CAS Number
959746-77-1
PubChem SID
162219916
PubChem CID
17754357
Chemspider ID
26286892
Wikipedia Title
A-836,339

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6760552  LogD (pH = 7.4) 2.6760554 
Log P 2.6760554  Molar Refractivity 89.6841 cm3
Polarizability 34.21978 Å3 Polar Surface Area 41.9 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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