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MFCD11108815 molecular structure
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5-[(ethoxycarbonyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid

ChemBase ID: 35438
Molecular Formular: C8H10N2O4S
Molecular Mass: 230.241
Monoisotopic Mass: 230.03612781
SMILES and InChIs

SMILES:
c1(c(c(ns1)C)C(=O)O)NC(=O)OCC
Canonical SMILES:
CCOC(=O)Nc1snc(c1C(=O)O)C
InChI:
InChI=1S/C8H10N2O4S/c1-3-14-8(13)9-6-5(7(11)12)4(2)10-15-6/h3H2,1-2H3,(H,9,13)(H,11,12)
InChIKey:
GIEXPQJVVHEJFF-UHFFFAOYSA-N

Cite this record

CBID:35438 http://www.chembase.cn/molecule-35438.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[(ethoxycarbonyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
IUPAC Traditional name
5-[(ethoxycarbonyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
Synonyms
5-[(Ethoxycarbonyl)amino]-3-methylisothiazole-4-carboxylic acid
MDL Number
MFCD11108815
PubChem SID
160998745
PubChem CID
25219683

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
038211 external link Add to cart Please log in.
Data Source Data ID
PubChem 25219683 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1665509  H Acceptors
H Donor LogD (pH = 5.5) -1.2647538 
LogD (pH = 7.4) -2.3507402  Log P 0.90152514 
Molar Refractivity 54.2418 cm3 Polarizability 19.902126 Å3
Polar Surface Area 88.52 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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