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62609-86-3 molecular structure
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2-(4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl)acetic acid

ChemBase ID: 798327
Molecular Formular: C11H10N2O3S
Molecular Mass: 250.2737
Monoisotopic Mass: 250.04121319
SMILES and InChIs

SMILES:
C(C(=O)O)N1C(=S)N(C(=O)C1)c1ccccc1
Canonical SMILES:
OC(=O)CN1CC(=O)N(C1=S)c1ccccc1
InChI:
InChI=1S/C11H10N2O3S/c14-9-6-12(7-10(15)16)11(17)13(9)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,15,16)
InChIKey:
RKOKREQSBUSBRK-UHFFFAOYSA-N

Cite this record

CBID:798327 http://www.chembase.cn/molecule-798327.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl)acetic acid
IUPAC Traditional name
(4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl)acetic acid
Synonyms
4-oxo-3-phenyl-2-thioxoimidazolidine-1-acetic acid
CAS Number
62609-86-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O10922 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O10922 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7943738  H Acceptors
H Donor LogD (pH = 5.5) -0.68468714 
LogD (pH = 7.4) -2.242041  Log P 1.022943 
Molar Refractivity 64.6926 cm3 Polarizability 25.119556 Å3
Polar Surface Area 60.85 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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