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854085-40-8 molecular structure
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5-ethoxy-1,3-benzothiazole

ChemBase ID: 292402
Molecular Formular: C9H9NOS
Molecular Mass: 179.23886
Monoisotopic Mass: 179.04048491
SMILES and InChIs

SMILES:
CCOc1cc2c(scn2)cc1
Canonical SMILES:
CCOc1ccc2c(c1)ncs2
InChI:
InChI=1S/C9H9NOS/c1-2-11-7-3-4-9-8(5-7)10-6-12-9/h3-6H,2H2,1H3
InChIKey:
GWKNDCJHRNOQAR-UHFFFAOYSA-N

Cite this record

CBID:292402 http://www.chembase.cn/molecule-292402.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-ethoxy-1,3-benzothiazole
IUPAC Traditional name
5-ethoxy-1,3-benzothiazole
Synonyms
5-Ethoxybenzo[d]thiazole
CAS Number
854085-40-8
PubChem SID
180677933
PubChem CID
19803846

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD241225 Please log in.
Data Source Data ID
PubChem 19803846 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3121572  LogD (pH = 7.4) 2.3126028 
Log P 2.3126085  Molar Refractivity 48.3405 cm3
Polarizability 19.977291 Å3 Polar Surface Area 22.12 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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