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6634-87-3 molecular structure
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N-(4-ethoxyphenyl)-1,3-benzothiazol-2-amine

ChemBase ID: 229810
Molecular Formular: C15H14N2OS
Molecular Mass: 270.34946
Monoisotopic Mass: 270.08268408
SMILES and InChIs

SMILES:
c1(nc2c(s1)cccc2)Nc1ccc(cc1)OCC
Canonical SMILES:
CCOc1ccc(cc1)Nc1nc2c(s1)cccc2
InChI:
InChI=1S/C15H14N2OS/c1-2-18-12-9-7-11(8-10-12)16-15-17-13-5-3-4-6-14(13)19-15/h3-10H,2H2,1H3,(H,16,17)
InChIKey:
QUFFMFMGOVRDIM-UHFFFAOYSA-N

Cite this record

CBID:229810 http://www.chembase.cn/molecule-229810.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(4-ethoxyphenyl)-1,3-benzothiazol-2-amine
IUPAC Traditional name
N-(4-ethoxyphenyl)-1,3-benzothiazol-2-amine
Synonyms
Benzothiazol-2-yl-(4-ethoxy-phenyl)-amine
CAS Number
6634-87-3
MDL Number
MFCD02944081
PubChem SID
164285720
PubChem CID
234497

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-02751 external link Add to cart Please log in.
Data Source Data ID
PubChem 234497 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.4358163  LogD (pH = 7.4) 4.436772 
Log P 4.4367843  Molar Refractivity 76.3 cm3
Polarizability 30.714357 Å3 Polar Surface Area 34.15 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 13.548703 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
169 - 171°C expand Show data source
Hydrophobicity(logP)
5.076 expand Show data source
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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