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351437-81-5 molecular structure
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N-(2-amino-6-methyl-1,3-benzothiazol-5-yl)acetamide

ChemBase ID: 14407
Molecular Formular: C10H11N3OS
Molecular Mass: 221.27884
Monoisotopic Mass: 221.06228299
SMILES and InChIs

SMILES:
c12c(cc(c(c1)NC(=O)C)C)sc(n2)N
Canonical SMILES:
CC(=O)Nc1cc2nc(sc2cc1C)N
InChI:
InChI=1S/C10H11N3OS/c1-5-3-9-8(13-10(11)15-9)4-7(5)12-6(2)14/h3-4H,1-2H3,(H2,11,13)(H,12,14)
InChIKey:
DUWIACCTNKYBNV-UHFFFAOYSA-N

Cite this record

CBID:14407 http://www.chembase.cn/molecule-14407.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(2-amino-6-methyl-1,3-benzothiazol-5-yl)acetamide
IUPAC Traditional name
N-(2-amino-6-methyl-1,3-benzothiazol-5-yl)acetamide
Synonyms
N-(2-Amino-6-methyl-benzothiazol-5-yl)-acetamide
CAS Number
351437-81-5
MDL Number
MFCD01921392
PubChem SID
160977714
PubChem CID
816964

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 816964 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.829972  H Acceptors
H Donor LogD (pH = 5.5) 1.6595865 
LogD (pH = 7.4) 1.7191086  Log P 1.7199275 
Molar Refractivity 61.2066 cm3 Polarizability 23.386744 Å3
Polar Surface Area 68.01 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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