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56661-83-7 molecular structure
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2-{[(5E)-4-oxo-2-sulfanyl-4,5-dihydro-1,3-thiazol-5-ylidene]methyl}benzoic acid

ChemBase ID: 37357
Molecular Formular: C11H7NO3S2
Molecular Mass: 265.30818
Monoisotopic Mass: 264.98673509
SMILES and InChIs

SMILES:
C\1(=C/c2c(cccc2)C(=O)O)/C(=O)N=C(S1)S
Canonical SMILES:
SC1=NC(=O)/C(=C\c2ccccc2C(=O)O)/S1
InChI:
InChI=1S/C11H7NO3S2/c13-9-8(17-11(16)12-9)5-6-3-1-2-4-7(6)10(14)15/h1-5H,(H,14,15)(H,12,13,16)/b8-5+
InChIKey:
SGVBAFTXLZKMIP-VMPITWQZSA-N

Cite this record

CBID:37357 http://www.chembase.cn/molecule-37357.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[(5E)-4-oxo-2-sulfanyl-4,5-dihydro-1,3-thiazol-5-ylidene]methyl}benzoic acid
IUPAC Traditional name
2-{[(5E)-4-oxo-2-sulfanyl-1,3-thiazol-5-ylidene]methyl}benzoic acid
Synonyms
2-[(E)-(2-Mercapto-4-oxo-1,3-thiazol-5(4H)-ylidene)methyl]benzoic acid
CAS Number
56661-83-7
MDL Number
MFCD04969079
PubChem SID
161000664
PubChem CID
1205037

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1205037 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.711475  H Acceptors
H Donor LogD (pH = 5.5) 0.4737411 
LogD (pH = 7.4) -1.8643374  Log P 2.388557 
Molar Refractivity 69.9259 cm3 Polarizability 26.14601 Å3
Polar Surface Area 66.73 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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