Geometry & MOs

Info

ID:	178591
PubChem CID:	76353302
Reduced:	BrOSN5H18C19 (1)
Stoich.:	ABCD5E18F19 (1)
Weight, g/mol:	411.026682
ΔH_f, kcal/mol:	74.38
Dipole, Da:	2.78
IP(EA), eV:	-9.31(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(3-chloro-1-benzothiophen-2-yl)-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]prop-2-enamide

Drug info:

PubChemData

Smile

C1C(NNC1C(=O)NCC2=NC(=CS2)C3=CC=NC=C3)C4=CC=C(C=C4)Br

DOS

IR

Vibrations