N-[4-AMINO-3-(5,10-DIHYDRO-5,10-DIOXOANTHRA[2,3-D]THIAZOL-2-YL)-9,10-DIHYDRO-9,10-DIOXO-1-ANTHRYL]-3-(TRIFLUOROMETHYL)BENZAMIDE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50215228

Structure

InChI Key FJYGWZSEFUBVML-UHFFFAOYSA-N
Smiles O=C(NC=1C=C(C2=NC3=CC=4C(=O)C=5C=CC=CC5C(=O)C4C=C3S2)C(N)=C6C(=O)C=7C=CC=CC7C(=O)C16)C8=CC=CC(=C8)C(F)(F)F
InChI
InChI=1/C37H18F3N3O5S/c38-37(39,40)17-7-5-6-16(12-17)35(48)42-26-14-24(30(41)29-28(26)33(46)20-10-3-4-11-21(20)34(29)47)36-43-25-13-22-23(15-27(25)49-36)32(45)19-9-2-1-8-18(19)31(22)44/h1-15H,41H2,(H,42,48)

Physicochemical Descriptors

Property Name Value
Molecular Formula C37H18F3N3O5S
Molecular Weight 673.09
AlogP 7.75
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 139.78
Heavy Atoms 49.0

Cross References

Resources Reference
CAS NUMBER 6492-78-0
NORMAN SUSDAT
CONTENTS