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304861-41-4 molecular structure
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methyl 4-{[(5E)-4-oxo-2-sulfanyl-4,5-dihydro-1,3-thiazol-5-ylidene]methyl}benzoate

ChemBase ID: 37359
Molecular Formular: C12H9NO3S2
Molecular Mass: 279.33476
Monoisotopic Mass: 279.00238515
SMILES and InChIs

SMILES:
C\1(=C/c2ccc(cc2)C(=O)OC)/C(=O)N=C(S1)S
Canonical SMILES:
COC(=O)c1ccc(cc1)/C=C\1/SC(=NC1=O)S
InChI:
InChI=1S/C12H9NO3S2/c1-16-11(15)8-4-2-7(3-5-8)6-9-10(14)13-12(17)18-9/h2-6H,1H3,(H,13,14,17)/b9-6+
InChIKey:
JGFXKXPPIIPAFJ-RMKNXTFCSA-N

Cite this record

CBID:37359 http://www.chembase.cn/molecule-37359.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-{[(5E)-4-oxo-2-sulfanyl-4,5-dihydro-1,3-thiazol-5-ylidene]methyl}benzoate
IUPAC Traditional name
methyl 4-{[(5E)-4-oxo-2-sulfanyl-1,3-thiazol-5-ylidene]methyl}benzoate
Synonyms
Methyl 4-[(E)-(2-mercapto-4-oxo-1,3-thiazol-5(4H)-ylidene)methyl]benzoate
CAS Number
304861-41-4
MDL Number
MFCD04969052
PubChem SID
161000666
PubChem CID
1204563

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1204563 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.715938  H Acceptors
H Donor LogD (pH = 5.5) 2.546706 
LogD (pH = 7.4) 1.692382  Log P 2.734451 
Molar Refractivity 74.695 cm3 Polarizability 28.22516 Å3
Polar Surface Area 55.73 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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