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359596-38-6 molecular structure
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2-(4-{[(5E)-4-oxo-2-sulfanyl-4,5-dihydro-1,3-thiazol-5-ylidene]methyl}phenoxy)acetamide

ChemBase ID: 37388
Molecular Formular: C12H10N2O3S2
Molecular Mass: 294.3494
Monoisotopic Mass: 294.01328419
SMILES and InChIs

SMILES:
C\1(=C/c2ccc(cc2)OCC(=O)N)/C(=O)N=C(S1)S
Canonical SMILES:
NC(=O)COc1ccc(cc1)/C=C\1/SC(=NC1=O)S
InChI:
InChI=1S/C12H10N2O3S2/c13-10(15)6-17-8-3-1-7(2-4-8)5-9-11(16)14-12(18)19-9/h1-5H,6H2,(H2,13,15)(H,14,16,18)/b9-5+
InChIKey:
ZKWSMSDQCHYGBL-WEVVVXLNSA-N

Cite this record

CBID:37388 http://www.chembase.cn/molecule-37388.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-{[(5E)-4-oxo-2-sulfanyl-4,5-dihydro-1,3-thiazol-5-ylidene]methyl}phenoxy)acetamide
IUPAC Traditional name
2-(4-{[(5E)-4-oxo-2-sulfanyl-1,3-thiazol-5-ylidene]methyl}phenoxy)acetamide
Synonyms
2-{4-[(E)-(2-Mercapto-4-oxo-1,3-thiazol-5(4H)-ylidene)methyl]phenoxy}acetamide
CAS Number
359596-38-6
MDL Number
MFCD04968955
PubChem SID
161000695
PubChem CID
19619431

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 19619431 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.7910438  H Acceptors
H Donor LogD (pH = 5.5) 1.0805974 
LogD (pH = 7.4) 0.21855703  Log P 1.2443435 
Molar Refractivity 77.0397 cm3 Polarizability 29.386707 Å3
Polar Surface Area 81.75 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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