Geometry & MOs

Info

ID:	83024
PubChem CID:	49857028
Reduced:	N3O3C28H29 (1)
Stoich.:	A3B3C28D29 (1)
Weight, g/mol:	442.098728
ΔH_f, kcal/mol:	-33.07
Dipole, Da:	10.07
IP(EA), eV:	-9.03(-0.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4E)-1-(1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1OC)C)C2(N=C(C(=N2)N)C)C3=CC=CC(=C3)C4=CC=C(C=C4)CCC(=O)O

DOS

IR

Vibrations