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MFCD00125197 molecular structure
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5-[(2-chlorophenyl)amino]-4-cyano-1,2-thiazol-3-yl ethyl ethoxy(sulfanylidene)phosphonite

ChemBase ID: 84412
Molecular Formular: C14H15ClN3O3PS2
Molecular Mass: 403.843961
Monoisotopic Mass: 402.99809767
SMILES and InChIs

SMILES:
n1c(c(c(s1)Nc1ccccc1Cl)C#N)OP(=S)(OCC)OCC
Canonical SMILES:
CCOP(=S)(Oc1nsc(c1C#N)Nc1ccccc1Cl)OCC
InChI:
InChI=1S/C14H15ClN3O3PS2/c1-3-19-22(23,20-4-2)21-13-10(9-16)14(24-18-13)17-12-8-6-5-7-11(12)15/h5-8,17H,3-4H2,1-2H3
InChIKey:
MFBFEJFCZVSRJA-UHFFFAOYSA-N

Cite this record

CBID:84412 http://www.chembase.cn/molecule-84412.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[(2-chlorophenyl)amino]-4-cyano-1,2-thiazol-3-yl ethyl ethoxy(sulfanylidene)phosphonite
IUPAC Traditional name
5-[(2-chlorophenyl)amino]-4-cyano-1,2-thiazol-3-yl ethyl ethoxy(sulfanylidene)phosphonite
Synonyms
5-(2-chloroanilino)-3-[(diethoxyphosphorothioyl)oxy]isothiazole-4-carbonitrile
MDL Number
MFCD00125197
PubChem SID
162071528
PubChem CID
622596

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR27283 external link Add to cart Please log in.
Data Source Data ID
PubChem 622596 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.942753  H Acceptors
H Donor LogD (pH = 5.5) 5.005354 
LogD (pH = 7.4) 5.0052347  Log P 5.005356 
Molar Refractivity 99.7915 cm3 Polarizability 38.766563 Å3
Polar Surface Area 76.4 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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