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4335-26-6 molecular structure
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2-(2-imino-1,3-thiazolidin-3-yl)-1-phenylethan-1-one

ChemBase ID: 113310
Molecular Formular: C11H12N2OS
Molecular Mass: 220.29078
Monoisotopic Mass: 220.06703401
SMILES and InChIs

SMILES:
C1(=N)N(CC(=O)c2ccccc2)CCS1
Canonical SMILES:
O=C(c1ccccc1)CN1CCSC1=N
InChI:
InChI=1S/C11H12N2OS/c12-11-13(6-7-15-11)8-10(14)9-4-2-1-3-5-9/h1-5,12H,6-8H2
InChIKey:
BWBNCWBMASOYQZ-UHFFFAOYSA-N

Cite this record

CBID:113310 http://www.chembase.cn/molecule-113310.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-imino-1,3-thiazolidin-3-yl)-1-phenylethan-1-one
IUPAC Traditional name
2-(2-imino-1,3-thiazolidin-3-yl)-1-phenylethanone
Synonyms
2-(2-Imino-thiazolidin-3-yl)-1-phenyl-ethanone hydrobromide
CAS Number
4335-26-6
MDL Number
MFCD00790888
PubChem SID
162098431
PubChem CID
81157

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Life Chemicals
F0814-0045 external link Add to cart Please log in.
Data Source Data ID
PubChem 81157 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.838758  H Acceptors
H Donor LogD (pH = 5.5) -0.5335478 
LogD (pH = 7.4) 0.747507  Log P 1.754058 
Molar Refractivity 73.1845 cm3 Polarizability 23.806133 Å3
Polar Surface Area 44.16 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
2.131 expand Show data source
Purity
95+% expand Show data source
Salt Data
HBr expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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