[6-[7-(DIETHYLAMINO)-2-OXO-2H-CHROMEN-3-YL]IMIDAZO[2,1-B][1,3,4]THIADIAZOLE-2-[N-(DIMETHYLAMINOMETHINO)]SULFONAMIDO-5-YL]METHANOL

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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 AJLWPBZGCIUQHA-WSDLNYQXSA-N
Smiles CCN(CC)c1ccc2C=C(C(=O)Oc2c1)c3nc4sc(nn4c3CO)S(=O)(=O)\N=C\N(C)C
InChI
InChI=1S/C21H24N6O5S2/c1-5-26(6-2)14-8-7-13-9-15(19(29)32-17(13)10-14)18-16(11-28)27-20(23-18)33-21(24-27)34(30,31)22-12-25(3)4/h7-10,12,28H,5-6,11H2,1-4H3/b22-12+

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H24N6O5S2
Molecular Weight 504.58
AlogP 1.2
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 166.32
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 34.0

Cross References

Resources Reference
ChEMBL CHEMBL2282800
PubChem 76312738
CONTENTS