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1065678-31-0 molecular structure
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5-fluoro-2,3-dihydro-1,3-benzothiazol-2-one

ChemBase ID: 291884
Molecular Formular: C7H4FNOS
Molecular Mass: 169.1761632
Monoisotopic Mass: 168.99976297
SMILES and InChIs

SMILES:
Fc1cc2c(sc(=O)[nH]2)cc1
Canonical SMILES:
Fc1ccc2c(c1)[nH]c(=O)s2
InChI:
InChI=1S/C7H4FNOS/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)
InChIKey:
ZXZUZJTXCUZSPM-UHFFFAOYSA-N

Cite this record

CBID:291884 http://www.chembase.cn/molecule-291884.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-fluoro-2,3-dihydro-1,3-benzothiazol-2-one
IUPAC Traditional name
5-fluoro-3H-1,3-benzothiazol-2-one
Synonyms
5-Fluorobenzo[d]thiazol-2(3H)-one
CAS Number
1065678-31-0
PubChem SID
180677415
PubChem CID
55276375

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD236606 Please log in.
Data Source Data ID
PubChem 55276375 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.037134  H Acceptors
H Donor LogD (pH = 5.5) 2.1322153 
LogD (pH = 7.4) 2.1321213  Log P 2.1322165 
Molar Refractivity 42.9239 cm3 Polarizability 15.434291 Å3
Polar Surface Area 29.1 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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