Home > Compound List > Compound details
3411-95-8 molecular structure
click picture or here to close

6-(2,3-dihydro-1,3-benzothiazol-2-ylidene)cyclohexa-2,4-dien-1-one

ChemBase ID: 109786
Molecular Formular: C13H9NOS
Molecular Mass: 227.28166
Monoisotopic Mass: 227.04048491
SMILES and InChIs

SMILES:
O=C1C=CC=C/C/1=c/1\[nH]c2ccccc2s1
Canonical SMILES:
O=C1C=CC=C/C/1=c\1/sc2c([nH]1)cccc2
InChI:
InChI=1S/C13H9NOS/c15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13/h1-8,14H
InChIKey:
NSDGEQWRYXOZLN-UHFFFAOYSA-N

Cite this record

CBID:109786 http://www.chembase.cn/molecule-109786.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(2,3-dihydro-1,3-benzothiazol-2-ylidene)cyclohexa-2,4-dien-1-one
IUPAC Traditional name
6-(3H-1,3-benzothiazol-2-ylidene)cyclohexa-2,4-dien-1-one
Synonyms
2-(o-HYDROXYPHENYL)BENZOTHIAZOLE
CAS Number
3411-95-8
EC Number
222-299-9
PubChem SID
162096306
PubChem CID
5376551

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05212581 external link Add to cart Please log in.
Data Source Data ID
PubChem 5376551 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.28841  H Acceptors
H Donor LogD (pH = 5.5) 3.0025358 
LogD (pH = 7.4) 3.0025353  Log P 3.002536 
Molar Refractivity 80.7271 cm3 Polarizability 25.30144 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
RTECS
SJ7360000 expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05212581 external link
MP Biomedicals Rare Chemical collection

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