TRANS-3-(1,3-BENZODIOXOL-5-YL)PROP-2-EN-1-YLIDENE-1,3-BENZOTHIAZOL-2-AMINE

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key ARDNBXGECYZGRK-VNMBVSLOSA-N
Smiles C1Oc2ccc(\C=C\C=N\c3nc4ccccc4s3)cc2O1
InChI
InChI=1S/C17H12N2O2S/c1-2-6-16-13(5-1)19-17(22-16)18-9-3-4-12-7-8-14-15(10-12)21-11-20-14/h1-10H,11H2/b4-3+,18-9+

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H12N2O2S
Molecular Weight 308.35
AlogP 4.18
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 3.0
Polar Surface Area 71.95
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 22.0
Assay Description Organism Bioactivity Reference
Antioxidant activity assessed as inhibition of DPPH radical formation at 2 mg/ml after 30 min by spectrophotometric analysis None 3.55 %
Antimicrobial activity against Trichophyton rubrum MTCC 296 assessed as growth inhibition after 5 days by broth microdilution method Trichophyton rubrum 810000.0 nM
Antimicrobial activity against Aspergillus sydowii MTCC 4335 assessed as growth inhibition after 5 days by broth microdilution method Aspergillus sydowii None
Antimicrobial activity against Aspergillus parasiticus MTCC 2797 assessed as growth inhibition after 5 days by broth microdilution method Aspergillus parasiticus None
Antimicrobial activity against Aspergillus niger MTCC 404 assessed as growth inhibition after 5 days by broth microdilution method Aspergillus niger None
Antimicrobial activity against Pichia kudriavzevii MTCC 231 assessed as growth inhibition after 24 hr by broth microdilution method Pichia kudriavzevii 1620000.0 nM
Antimicrobial activity against Candida albicans MTCC 3017 assessed as growth inhibition after 24 hr by broth microdilution method Candida albicans 810000.0 nM
Antimicrobial activity against Enterobacter cloacae MTCC 509 assessed as growth inhibition after 24 hr by broth microdilution method Enterobacter cloacae 810000.0 nM
Antimicrobial activity against Pseudomonas aeruginosa MTCC 424 assessed as growth inhibition after 24 hr by broth microdilution method Pseudomonas aeruginosa 810000.0 nM
Antimicrobial activity against Klebsiella pneumoniae MTCC 109 assessed as growth inhibition after 24 hr by broth microdilution method Klebsiella pneumoniae 810000.0 nM
Antimicrobial activity against Escherichia coli MTCC 43 assessed as growth inhibition after 24 hr by broth microdilution method Escherichia coli 810000.0 nM
Antimicrobial activity against Burkholderia cepacia MTCC 438 assessed as growth inhibition after 24 hr by broth microdilution method Burkholderia cepacia 810000.0 nM
Antimicrobial activity against Micrococcus luteus MTCC 2470 assessed as growth inhibition after 24 hr by broth microdilution method Micrococcus luteus 200000.0 nM
Antimicrobial activity against Bacillus subtilis MTCC 121 assessed as growth inhibition after 24 hr by broth microdilution method Bacillus subtilis 400000.0 nM
Antimicrobial activity against Staphylococcus aureus MTCC 3160 assessed as growth inhibition after 24 hr by broth microdilution method Staphylococcus aureus 200000.0 nM

Cross References

Resources Reference
ChEMBL CHEMBL2296044
PubChem 76323981
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