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36855-80-8 molecular structure
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4-amino-N-(1,3-benzothiazol-2-yl)benzamide

ChemBase ID: 113680
Molecular Formular: C14H11N3OS
Molecular Mass: 269.32164
Monoisotopic Mass: 269.06228299
SMILES and InChIs

SMILES:
c1(nc2c(s1)cccc2)NC(=O)c1ccc(N)cc1
Canonical SMILES:
Nc1ccc(cc1)C(=O)Nc1nc2c(s1)cccc2
InChI:
InChI=1S/C14H11N3OS/c15-10-7-5-9(6-8-10)13(18)17-14-16-11-3-1-2-4-12(11)19-14/h1-8H,15H2,(H,16,17,18)
InChIKey:
AKZCUWIRBSFXJU-UHFFFAOYSA-N

Cite this record

CBID:113680 http://www.chembase.cn/molecule-113680.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-amino-N-(1,3-benzothiazol-2-yl)benzamide
IUPAC Traditional name
4-amino-N-(1,3-benzothiazol-2-yl)benzamide
Synonyms
4-Amino-N-benzothiazol-2-yl-benzamide
CAS Number
36855-80-8
MDL Number
MFCD00781842
PubChem SID
162100528
PubChem CID
37560

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Life Chemicals
F1571-0001 external link Add to cart Please log in.
Data Source Data ID
PubChem 37560 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.876704  H Acceptors
H Donor LogD (pH = 5.5) 3.060022 
LogD (pH = 7.4) 3.059298  Log P 3.0606806 
Molar Refractivity 76.8359 cm3 Polarizability 29.380093 Å3
Polar Surface Area 68.01 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
2.602 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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