Home > Compound List > Compound details
155538-41-3 molecular structure
click picture or here to close

6-chloro-4-(trifluoromethyl)-1,3-benzothiazol-2-amine

ChemBase ID: 290381
Molecular Formular: C8H4ClF3N2S
Molecular Mass: 252.6439696
Monoisotopic Mass: 251.97358148
SMILES and InChIs

SMILES:
Nc1nc2c(C(F)(F)F)cc(Cl)cc2s1
Canonical SMILES:
Clc1cc2sc(nc2c(c1)C(F)(F)F)N
InChI:
InChI=1S/C8H4ClF3N2S/c9-3-1-4(8(10,11)12)6-5(2-3)15-7(13)14-6/h1-2H,(H2,13,14)
InChIKey:
DHURNZDLDZXODT-UHFFFAOYSA-N

Cite this record

CBID:290381 http://www.chembase.cn/molecule-290381.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-chloro-4-(trifluoromethyl)-1,3-benzothiazol-2-amine
IUPAC Traditional name
6-chloro-4-(trifluoromethyl)-1,3-benzothiazol-2-amine
Synonyms
6-Chloro-4-(trifluoromethyl)benzo[d]thiazol-2-amine
CAS Number
155538-41-3
PubChem SID
180675912
PubChem CID
19026038

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD229439 Please log in.
Data Source Data ID
PubChem 19026038 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.30566  H Acceptors
H Donor LogD (pH = 5.5) 3.4462478 
LogD (pH = 7.4) 3.4506328  Log P 3.450689 
Molar Refractivity 52.0809 cm3 Polarizability 19.910591 Å3
Polar Surface Area 38.91 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

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle