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162104258 molecular structure
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2-chloro-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide

ChemBase ID: 72110
Molecular Formular: C11H11ClN2O2S
Molecular Mass: 270.73524
Monoisotopic Mass: 270.02297628
SMILES and InChIs

SMILES:
c1(nc2c(s1)cc(cc2)OC)NC(=O)C(Cl)C
Canonical SMILES:
COc1ccc2c(c1)sc(n2)NC(=O)C(Cl)C
InChI:
InChI=1S/C11H11ClN2O2S/c1-6(12)10(15)14-11-13-8-4-3-7(16-2)5-9(8)17-11/h3-6H,1-2H3,(H,13,14,15)
InChIKey:
NYPSOVKZBBFHTP-UHFFFAOYSA-N

Cite this record

CBID:72110 http://www.chembase.cn/molecule-72110.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
IUPAC Traditional name
2-chloro-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
Synonyms
2-Chloro-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
PubChem SID
162104258
PubChem CID
17244632

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 17244632 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.538817  H Acceptors
H Donor LogD (pH = 5.5) 2.9838645 
LogD (pH = 7.4) 2.9835694  Log P 2.9838688 
Molar Refractivity 67.1753 cm3 Polarizability 26.726 Å3
Polar Surface Area 51.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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