Geometry & MOs

Info

ID:	54231
PubChem CID:	16955353
Reduced:	ClSO3N4C22H23 (1)
Stoich.:	ABC3D4E22F23 (1)
Weight, g/mol:	442.14749
ΔH_f, kcal/mol:	-24.29
Dipole, Da:	5.96
IP(EA), eV:	-8.36(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-(3,4-dimethoxyanilino)-1,3-thiazol-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)NC2=NC(=CS2)C(=O)N3CCN(CC3)C4=CC=CC=C4Cl)OC

DOS

IR

Vibrations