Geometry & MOs

Info

ID:	217899
PubChem CID:	85088554
Reduced:	ClF2N7H10C19 (1)
Stoich.:	AB2C7D10E19 (1)
Weight, g/mol:	409.9586
ΔH_f, kcal/mol:	103.88
Dipole, Da:	1.52
IP(EA), eV:	-9.28(-1.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(1,3-benzothiazol-2-ylamino)methylidene]-2-iodo-6-methoxycyclohexa-2,5-dien-1-one

Drug info:

PubChemData

Smile

C1=CC(=CC=C1C#N)NC2=C(N=NC(=N2)NC3=C(C=C(C=C3F)C=CC#N)F)Cl

DOS

IR

Vibrations