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162103982 molecular structure
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2-chloro-N-[4-(naphthalen-1-yl)-1,3-thiazol-2-yl]propanamide

ChemBase ID: 72107
Molecular Formular: C16H13ClN2OS
Molecular Mass: 316.80522
Monoisotopic Mass: 316.04371173
SMILES and InChIs

SMILES:
c1(nc(c2c3c(ccc2)cccc3)cs1)NC(=O)C(Cl)C
Canonical SMILES:
O=C(C(Cl)C)Nc1scc(n1)c1cccc2c1cccc2
InChI:
InChI=1S/C16H13ClN2OS/c1-10(17)15(20)19-16-18-14(9-21-16)13-8-4-6-11-5-2-3-7-12(11)13/h2-10H,1H3,(H,18,19,20)
InChIKey:
WGTSAKSISYQUKT-UHFFFAOYSA-N

Cite this record

CBID:72107 http://www.chembase.cn/molecule-72107.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-N-[4-(naphthalen-1-yl)-1,3-thiazol-2-yl]propanamide
IUPAC Traditional name
2-chloro-N-[4-(naphthalen-1-yl)-1,3-thiazol-2-yl]propanamide
Synonyms
2-Chloro-N-[4-(1-naphthyl)-1,3-thiazol-2-yl]propanamide
PubChem SID
162103982
PubChem CID
71299948

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 71299948 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.558667  H Acceptors
H Donor LogD (pH = 5.5) 4.682656 
LogD (pH = 7.4) 4.682373  Log P 4.6826596 
Molar Refractivity 86.0642 cm3 Polarizability 35.112774 Å3
Polar Surface Area 41.99 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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