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95697-53-3 molecular structure
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1-[2-(3-ethyl-2,3-dihydro-1,3-benzothiazol-2-ylidene)ethylidene]-1,2-dihydronaphthalen-2-one

ChemBase ID: 137857
Molecular Formular: C21H17NOS
Molecular Mass: 331.43078
Monoisotopic Mass: 331.10308517
SMILES and InChIs

SMILES:
CCn1c2ccccc2s/c/1=C\C=C/1\c2ccccc2C=CC1=O
Canonical SMILES:
CCn1/c(=C/C=C/2\C(=O)C=Cc3c2cccc3)/sc2c1cccc2
InChI:
InChI=1S/C21H17NOS/c1-2-22-18-9-5-6-10-20(18)24-21(22)14-12-17-16-8-4-3-7-15(16)11-13-19(17)23/h3-14H,2H2,1H3
InChIKey:
JZFXWYPVXGMIKL-UHFFFAOYSA-N

Cite this record

CBID:137857 http://www.chembase.cn/molecule-137857.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[2-(3-ethyl-2,3-dihydro-1,3-benzothiazol-2-ylidene)ethylidene]-1,2-dihydronaphthalen-2-one
IUPAC Traditional name
1-[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]naphthalen-2-one
Synonyms
1-[[3-Ethyl-2(3H)-benzothiazolylidene]ethylidene]-2(1H)-naphthalenone
CAS Number
95697-53-3
MDL Number
MFCD00216660
PubChem SID
24867698
162232118
PubChem CID
45157554

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
441708 external link Add to cart Please log in.
Data Source Data ID
PubChem 45157554 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
LogD (pH = 7.4) 5.8632684  Log P 5.8632684 
Molar Refractivity 114.8467 cm3 Polarizability 38.759468 Å3
Polar Surface Area 20.31 Å2 Rotatable Bonds
Lipinski's Rule of Five false  H Acceptors
H Donor LogD (pH = 5.5) 5.8632684 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
181-186 °C(lit.) expand Show data source
Absorption Wavelength
λmax 574 nm expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Compostion
Dye content, 90% expand Show data source
Empirical Formula (Hill Notation)
C21H17NOS expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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