Home > Compound List > Compound details
257876-07-6 molecular structure
click picture or here to close

2-(2,3-dichlorophenyl)-1,3-thiazole-4-carboxylic acid

ChemBase ID: 101973
Molecular Formular: C10H5Cl2NO2S
Molecular Mass: 274.1232
Monoisotopic Mass: 272.94180477
SMILES and InChIs

SMILES:
n1c(c2c(c(Cl)ccc2)Cl)scc1C(=O)O
Canonical SMILES:
OC(=O)c1csc(n1)c1cccc(c1Cl)Cl
InChI:
InChI=1S/C10H5Cl2NO2S/c11-6-3-1-2-5(8(6)12)9-13-7(4-16-9)10(14)15/h1-4H,(H,14,15)
InChIKey:
ANTJCNIMRNBFMJ-UHFFFAOYSA-N

Cite this record

CBID:101973 http://www.chembase.cn/molecule-101973.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2,3-dichlorophenyl)-1,3-thiazole-4-carboxylic acid
IUPAC Traditional name
2-(2,3-dichlorophenyl)-1,3-thiazole-4-carboxylic acid
Synonyms
2-(2,3-dichlorophenyl)-1,3-thiazole-4-carboxylic acid
CAS Number
257876-07-6
MDL Number
MFCD00208015
PubChem SID
162089203
PubChem CID
2743987

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Maybridge
SPB02181 external link Add to cart Please log in.
Data Source Data ID
PubChem 2743987 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1748865  H Acceptors
H Donor LogD (pH = 5.5) 1.605943 
LogD (pH = 7.4) 0.45830083  Log P 3.9083314 
Molar Refractivity 72.8618 cm3 Polarizability 24.64095 Å3
Polar Surface Area 50.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% 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