Home > Compound List > Compound details
912770-34-4 molecular structure
click picture or here to close

6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxylic acid

ChemBase ID: 35270
Molecular Formular: C12H7ClN2O2S
Molecular Mass: 278.71418
Monoisotopic Mass: 277.99167615
SMILES and InChIs

SMILES:
n12c(nc(c2)c2ccc(cc2)Cl)scc1C(=O)O
Canonical SMILES:
OC(=O)c1csc2n1cc(n2)c1ccc(cc1)Cl
InChI:
InChI=1S/C12H7ClN2O2S/c13-8-3-1-7(2-4-8)9-5-15-10(11(16)17)6-18-12(15)14-9/h1-6H,(H,16,17)
InChIKey:
SIZNLUSBLMONHI-UHFFFAOYSA-N

Cite this record

CBID:35270 http://www.chembase.cn/molecule-35270.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxylic acid
IUPAC Traditional name
6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxylic acid
Synonyms
6-(4-Chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxylic acid
CAS Number
912770-34-4
MDL Number
MFCD08689401
PubChem SID
160998577
PubChem CID
25219646

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
038043 external link Add to cart Please log in.
Data Source Data ID
PubChem 25219646 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5549428  H Acceptors
H Donor LogD (pH = 5.5) 0.6777703 
LogD (pH = 7.4) -0.76942855  Log P 2.3547788 
Molar Refractivity 80.2151 cm3 Polarizability 27.162014 Å3
Polar Surface Area 54.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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