Geometry & MOs

Info

ID:	122360
PubChem CID:	50803679
Reduced:	ClSO2N4H21C22 (1)
Stoich.:	ABC2D4E21F22 (1)
Weight, g/mol:	504.19436
ΔH_f, kcal/mol:	29.14
Dipole, Da:	6.15
IP(EA), eV:	-9.36(-1.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(2,5-dimethylphenyl)-4-[[2-(2-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]piperazine-1-carboxamide

Drug info:

PubChemData

Smile

COCCN(CC1=CC=C(C=C1)Cl)CC2=CC(=O)N3C(=N2)SC(=N3)C4=CC=CC=C4

DOS

IR

Vibrations