4-(4-NITROPHENYL)THIAZOL-2-AMINE

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Search structure


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 ...


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	RIKJWJIWXCUKQV-UHFFFAOYSA-N
Smiles	Nc1nc(cs1)c2ccc(cc2)[N+](=O)[O-]
InChI	InChI=1S/C9H7N3O2S/c10-9-11-8(5-15-9)6-1-3-7(4-2-6)12(13)14/h1-5H,(H2,10,11)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C9H7N3O2S
Molecular Weight	221.24
AlogP	1.92
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	112.97
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	15.0

Assay Description	Organism	Bioactivity	Reference
Solubility of the compound in dilute acids	None	None
Solubility of the compound in acetic acid	None	None
Solubility of the compound in ethyl acetate	None	None
Solubility of the compound in DMF	None	None
Solubility of the compound in DMSO	None	None
Solubility of the compound in benzene	None	None
Solubility of the compound in water	None	None
Solubility of the compound in chloroform	None	None
Solubility of the compound in ethanol	None	None
Antibacterial activity against Klebsiella pneumoniae NCIM 2706 after 24 hr by broth dilution method	Klebsiella pneumoniae	None
Antibacterial activity against Escherichia coli NCIM 2065 after 24 hr by broth dilution method	Escherichia coli	None
Antibacterial activity against Staphylococcus aureus NCIM 2079 after 24 hr by broth dilution method	Staphylococcus aureus	None
Antibacterial activity against Pseudomonas aeruginosa NCIM 2036 after 24 hr by broth dilution method	Pseudomonas aeruginosa	None
Antibacterial activity against Bacillus cereus NCIM 2156 after 24 hr by broth dilution method	Bacillus cereus	None
Antibacterial activity against Bacillus subtilis NCIM 2063 after 24 hr by broth dilution method	Bacillus subtilis	None

Cross References

Resources	Reference
ChEMBL	CHEMBL1625396
PubChem	86261295
SureChEMBL	SCHEMBL1068291
ZINC	ZINC00039796

CONTENTS

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).