Geometry & MOs

Info

ID:	85104
PubChem CID:	49871793
Reduced:	OSCl2N5H23C30 (1)
Stoich.:	ABC2D5E23F30 (1)
Weight, g/mol:	553.133924
ΔH_f, kcal/mol:	92.35
Dipole, Da:	2.73
IP(EA), eV:	-9.21(-0.87)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[4-(4-chlorophenyl)-6-(3,5-dimethyl-1-phenylpyrazol-4-yl)pyrimidin-2-yl]-2-(4-hydroxyphenyl)-1,3-thiazolidin-4-one

Drug info:

PubChemData

Smile

CC1=C(C(=NN1C2=CC=CC=C2)C)C3=NC(=NC(=C3)C4=CC=C(C=C4)Cl)N5C(SCC5=O)C6=CC=C(C=C6)Cl

DOS

IR

Vibrations