1-(BENZO[D]THIAZOL-2-YL)-3-(2-CHLOROPHENYL)UREA

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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 ZVRKRMYJZKNVCO-UHFFFAOYSA-N
Smiles Clc1ccccc1NC(=O)Nc2nc3ccccc3s2
InChI
InChI=1S/C14H10ClN3OS/c15-9-5-1-2-6-10(9)16-13(19)18-14-17-11-7-3-4-8-12(11)20-14/h1-8H,(H2,16,17,18,19)

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H10ClN3OS
Molecular Weight 303.77
AlogP 3.81
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 82.26
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 20.0

Cross References

Resources Reference
ChEMBL CHEMBL2234685
PubChem 16044070
CONTENTS