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1-(Benzothiazol-6-ylamino)-butan-2-one

HCID 59636195
NotesReactions
Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

Standard SMILES
CCC(=O)CNc1ccc2ncsc2c1
InChIKey
BWQVVYQKLPEOPS-UHFFFAOYSA-N
Molecular formula
C11H12N2OS
Average molar mass
220.29 g/mol

Names & identifiers

Preferred name
1-(Benzothiazol-6-ylamino)-butan-2-one
IUPAC
1-(1,3-benzothiazol-6-ylamino)butan-2-one

Names & synonyms

1-(Benzothiazol-6-ylamino)-butan-2-one1260009-39-9SCHEMBL3780938BWQVVYQKLPEOPS-UHFFFAOYSA-NDB-328653

Database identifiers

PubChem CID
59636195

Properties

Computed structural properties

XLogP
2.6
Topological polar surface area
70.2 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
4
Rotatable bonds
4
Heavy atoms
15
Formal charge
0
Complexity
235

Related reactions

5 records
New reaction record
HRID 80221 reaction equation
HRID 80221As productuspto-grants-2014_09
HRID 80223 reaction equation
HRID 80223As reactantuspto-grants-2014_09
HRID 141031 reaction equation
HRID 141031As productTraining data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID 2383907 reaction equation
HRID 2383907As productuspto-grants-2012_09
HRID 2383909 reaction equation
HRID 2383909As reactantuspto-grants-2012_09

Compound notes

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On this pageBasic informationNames & identifiersPropertiesRelated reactionsCompound notes