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5-amino-7-oxo-1H,3H,7H,7aH-pyrrolo[1,2-c][1,3]thiazole-6-carboxamide
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ChemBase ID:
280221
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Molecular Formular:
C7H9N3O2S
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Molecular Mass:
199.23026
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Monoisotopic Mass:
199.04154754
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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
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Cite this record
CBID:280221 http://www.chembase.cn/molecule-280221.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-amino-7-oxo-1H,3H,7H,7aH-pyrrolo[1,2-c][1,3]thiazole-6-carboxamide
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IUPAC Traditional name
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5-amino-7-oxo-1H,3H,7aH-pyrrolo[1,2-c][1,3]thiazole-6-carboxamide
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Synonyms
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5-amino-7-oxo-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]thiazole-6-carboxamide
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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4.258169
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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-2.2252471
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LogD (pH = 7.4)
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-3.7965457
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Log P
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-0.9487045
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Molar Refractivity
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58.8665 cm3
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Polarizability
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18.644669 Å3
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Polar Surface Area
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89.42 Å2
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Rotatable Bonds
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1
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Physical Property
Product Information
Bioassay(PubChem)
Hydrophobicity(logP)
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-0.906
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Show
data source
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Purity
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95%
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent