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MFCD09702233 molecular structure
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5-amino-7-oxo-1H,3H,7H,7aH-pyrrolo[1,2-c][1,3]thiazole-6-carboxamide

ChemBase ID: 280221
Molecular Formular: C7H9N3O2S
Molecular Mass: 199.23026
Monoisotopic Mass: 199.04154754
SMILES and InChIs

SMILES:
C1(=C(C(=O)C2N1CSC2)C(=O)N)N
Canonical SMILES:
NC(=O)C1=C(N)N2C(C1=O)CSC2
InChI:
InChI=1S/C7H9N3O2S/c8-6-4(7(9)12)5(11)3-1-13-2-10(3)6/h3H,1-2,8H2,(H2,9,12)
InChIKey:
MXWHKCBNBDHMDI-UHFFFAOYSA-N

Cite this record

CBID:280221 http://www.chembase.cn/molecule-280221.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-amino-7-oxo-1H,3H,7H,7aH-pyrrolo[1,2-c][1,3]thiazole-6-carboxamide
IUPAC Traditional name
5-amino-7-oxo-1H,3H,7aH-pyrrolo[1,2-c][1,3]thiazole-6-carboxamide
Synonyms
5-amino-7-oxo-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]thiazole-6-carboxamide
MDL Number
MFCD09702233
PubChem SID
180665752
PubChem CID
16228872

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-87311 external link Add to cart Please log in.
Data Source Data ID
PubChem 16228872 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.258169  H Acceptors
H Donor LogD (pH = 5.5) -2.2252471 
LogD (pH = 7.4) -3.7965457  Log P -0.9487045 
Molar Refractivity 58.8665 cm3 Polarizability 18.644669 Å3
Polar Surface Area 89.42 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
-0.906 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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