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41523-26-6 molecular structure
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5-[(phenylamino)methylidene]-3-(prop-2-en-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one

ChemBase ID: 230917
Molecular Formular: C13H12N2OS2
Molecular Mass: 276.37718
Monoisotopic Mass: 276.03910501
SMILES and InChIs

SMILES:
N1(C(=S)S/C(=C/Nc2ccccc2)/C1=O)CC=C
Canonical SMILES:
C=CCN1C(=S)S/C(=C/Nc2ccccc2)/C1=O
InChI:
InChI=1S/C13H12N2OS2/c1-2-8-15-12(16)11(18-13(15)17)9-14-10-6-4-3-5-7-10/h2-7,9,14H,1,8H2
InChIKey:
DDKRKSKODPLKCC-UHFFFAOYSA-N

Cite this record

CBID:230917 http://www.chembase.cn/molecule-230917.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[(phenylamino)methylidene]-3-(prop-2-en-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
IUPAC Traditional name
5-[(phenylamino)methylidene]-3-(prop-2-en-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
Synonyms
5-[(phenylamino)methylidene]-3-(prop-2-en-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
CAS Number
41523-26-6
PubChem SID
164286827
PubChem CID
5917787

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-04399 external link Add to cart Please log in.
Data Source Data ID
PubChem 5917787 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.306456  H Acceptors
H Donor LogD (pH = 5.5) 2.935505 
LogD (pH = 7.4) 2.935505  Log P 2.935505 
Molar Refractivity 82.471 cm3 Polarizability 30.90984 Å3
Polar Surface Area 32.34 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
3.062 expand Show data source
Purity
null% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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