Geometry & MOs

Info

ID:	85533
PubChem CID:	49876550
Reduced:	ClS2N4O7C28H36 (1)
Stoich.:	AB2C4D7E28F36 (1)
Weight, g/mol:	440.015791
ΔH_f, kcal/mol:	-262.38
Dipole, Da:	10.92
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755688
Charge, e:	-1

Chem-info

IUPAC name:

N-[4-[[4-(2,4-dichlorophenyl)-3-ethyl-1,3-thiazol-2-ylidene]amino]phenyl]acetamide;chloride

Drug info:

PubChemData

Smile

C1CCN(C1)S(=O)(=O)C2=CC=CC(=C2)C(=O)N3CCN(CC3)CCOC(=O)C4=CC(=CC=C4)S(=O)(=O)N5CCCC5.[Cl-]

DOS

IR

Vibrations