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762178-13-2 molecular structure
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3-methyl-5H,6H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid

ChemBase ID: 17134
Molecular Formular: C7H8N2O2S
Molecular Mass: 184.21562
Monoisotopic Mass: 184.03064851
SMILES and InChIs

SMILES:
c12=NCCn1c(c(s2)C(=O)O)C
Canonical SMILES:
Cc1c(sc2=NCCn12)C(=O)O
InChI:
InChI=1S/C7H8N2O2S/c1-4-5(6(10)11)12-7-8-2-3-9(4)7/h2-3H2,1H3,(H,10,11)
InChIKey:
IEYPBYSAOSPLTP-UHFFFAOYSA-N

Cite this record

CBID:17134 http://www.chembase.cn/molecule-17134.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methyl-5H,6H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid
IUPAC Traditional name
3-methyl-5H,6H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid
Synonyms
3-methyl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carboxylic acid
3-Methyl-5,6-dihydro-imidazo[2,1-b]thiazole-2-carboxylic acid
3-methyl-5,6-dihydroimidazo[2,1-b]thiazole-2-carboxylic acid
CAS Number
762178-13-2
MDL Number
MFCD07186323
PubChem SID
160980441
PubChem CID
3159618

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3159618 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.1437764  H Acceptors
H Donor LogD (pH = 5.5) -1.5486733 
LogD (pH = 7.4) -2.7679183  Log P -1.4258745 
Molar Refractivity 48.242 cm3 Polarizability 17.473299 Å3
Polar Surface Area 52.9 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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