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21452-14-2 molecular structure
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2-amino-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide

ChemBase ID: 287056
Molecular Formular: C11H11N3OS
Molecular Mass: 233.28954
Monoisotopic Mass: 233.06228299
SMILES and InChIs

SMILES:
O=C(c1c(C)nc(N)s1)Nc1ccccc1
Canonical SMILES:
Nc1nc(c(s1)C(=O)Nc1ccccc1)C
InChI:
InChI=1S/C11H11N3OS/c1-7-9(16-11(12)13-7)10(15)14-8-5-3-2-4-6-8/h2-6H,1H3,(H2,12,13)(H,14,15)
InChIKey:
CACOMUHPQMDEJQ-UHFFFAOYSA-N

Cite this record

CBID:287056 http://www.chembase.cn/molecule-287056.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide
IUPAC Traditional name
2-amino-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide
Synonyms
2-Amino-4-methyl-N-phenylthiazole-5-carboxamide
CAS Number
21452-14-2
PubChem SID
180672587
PubChem CID
735558

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD113832 Please log in.
Data Source Data ID
PubChem 735558 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.414317  H Acceptors
H Donor LogD (pH = 5.5) 1.841696 
LogD (pH = 7.4) 1.8429999  Log P 1.843057 
Molar Refractivity 65.3492 cm3 Polarizability 23.643639 Å3
Polar Surface Area 68.01 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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