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51542-41-7 molecular structure
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2-(1,3-benzothiazol-2-yl)acetamide

ChemBase ID: 256499
Molecular Formular: C9H8N2OS
Molecular Mass: 192.23762
Monoisotopic Mass: 192.03573389
SMILES and InChIs

SMILES:
c1(nc2c(s1)cccc2)CC(=O)N
Canonical SMILES:
NC(=O)Cc1nc2c(s1)cccc2
InChI:
InChI=1S/C9H8N2OS/c10-8(12)5-9-11-6-3-1-2-4-7(6)13-9/h1-4H,5H2,(H2,10,12)
InChIKey:
SIMWFXSMDQBKED-UHFFFAOYSA-N

Cite this record

CBID:256499 http://www.chembase.cn/molecule-256499.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(1,3-benzothiazol-2-yl)acetamide
IUPAC Traditional name
2-(1,3-benzothiazol-2-yl)acetamide
Synonyms
2-(1,3-benzothiazol-2-yl)acetamide
CAS Number
51542-41-7
MDL Number
MFCD10566519
PubChem SID
164312409
PubChem CID
22016107

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 22016107 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.664258  H Acceptors
H Donor LogD (pH = 5.5) 1.3217527 
LogD (pH = 7.4) 1.3218215  Log P 1.3218223 
Molar Refractivity 49.7357 cm3 Polarizability 20.510319 Å3
Polar Surface Area 55.98 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
167 - 169°C expand Show data source
Hydrophobicity(logP)
0.392 expand Show data source
Purity
95% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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