Home > Compound List > Compound details
MFCD00663191 molecular structure
click picture or here to close

4-cyano-5-(phenylimino)-2,5-dihydro-1,2-thiazol-3-yl ethyl ethoxy(sulfanylidene)phosphonite

ChemBase ID: 84411
Molecular Formular: C14H16N3O3PS2
Molecular Mass: 369.398901
Monoisotopic Mass: 369.03707002
SMILES and InChIs

SMILES:
O(c1c(/c(=N/c2ccccc2)/s[nH]1)C#N)P(=S)(OCC)OCC
Canonical SMILES:
CCOP(=S)(Oc1[nH]s/c(=N\c2ccccc2)/c1C#N)OCC
InChI:
InChI=1S/C14H16N3O3PS2/c1-3-18-21(22,19-4-2)20-13-12(10-15)14(23-17-13)16-11-8-6-5-7-9-11/h5-9,17H,3-4H2,1-2H3
InChIKey:
ZNQGDSZTQLXDJB-UHFFFAOYSA-N

Cite this record

CBID:84411 http://www.chembase.cn/molecule-84411.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-cyano-5-(phenylimino)-2,5-dihydro-1,2-thiazol-3-yl ethyl ethoxy(sulfanylidene)phosphonite
IUPAC Traditional name
4-cyano-5-(phenylimino)-2H-1,2-thiazol-3-yl ethyl ethoxy(sulfanylidene)phosphonite
Synonyms
3-[(diethoxyphosphorothioyl)oxy]-5-(phenylimino)-2,5-dihydroisothiazole-4-carbonitrile
MDL Number
MFCD00663191
PubChem SID
162071527
PubChem CID
2782062

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR27282 external link Add to cart Please log in.
Data Source Data ID
PubChem 2782062 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.475953  H Acceptors
H Donor LogD (pH = 5.5) 4.139861 
LogD (pH = 7.4) 3.384122  Log P 4.1807675 
Molar Refractivity 118.5384 cm3 Polarizability 37.64607 Å3
Polar Surface Area 75.87 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

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