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162103612 molecular structure
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2-(4-carbamoylphenoxy)-4-methyl-1,3-thiazole-5-carboxylic acid

ChemBase ID: 71477
Molecular Formular: C12H10N2O4S
Molecular Mass: 278.2838
Monoisotopic Mass: 278.03612781
SMILES and InChIs

SMILES:
c1(sc(nc1C)Oc1ccc(C(=O)N)cc1)C(=O)O
Canonical SMILES:
NC(=O)c1ccc(cc1)Oc1sc(c(n1)C)C(=O)O
InChI:
InChI=1S/C12H10N2O4S/c1-6-9(11(16)17)19-12(14-6)18-8-4-2-7(3-5-8)10(13)15/h2-5H,1H3,(H2,13,15)(H,16,17)
InChIKey:
KJKNXCBZUNRALH-UHFFFAOYSA-N

Cite this record

CBID:71477 http://www.chembase.cn/molecule-71477.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-carbamoylphenoxy)-4-methyl-1,3-thiazole-5-carboxylic acid
IUPAC Traditional name
2-(4-carbamoylphenoxy)-4-methyl-1,3-thiazole-5-carboxylic acid
Synonyms
2-[4-(Aminocarbonyl)phenoxy]-4-methyl-1,3-thiazole-5-carboxylic acid
2-(4-carbamoylphenoxy)-4-methylthiazole-5-carboxylic acid
PubChem SID
162103612
PubChem CID
51044898

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 51044898 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.063844  H Acceptors
H Donor LogD (pH = 5.5) -0.8154806 
LogD (pH = 7.4) -1.8779013  Log P 1.5886086 
Molar Refractivity 67.6907 cm3 Polarizability 25.541351 Å3
Polar Surface Area 102.51 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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