Geometry & MOs

Info

ID:	304337
PubChem CID:	124542012
Reduced:	BrS2N3O3H18C26 (1)
Stoich.:	AB2C3D3E18F26 (1)
Weight, g/mol:	525.03579
ΔH_f, kcal/mol:	12.66
Dipole, Da:	11.82
IP(EA), eV:	-8.18(-1.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-bromo-N-[[4-(5,7-dimethyl-3H-1,3-benzoxazol-2-ylidene)-3-oxocyclohexa-1,5-dien-1-yl]carbamothioyl]-4-methoxybenzamide

Drug info:

PubChemData

Smile

COC1=C(C2=CC=CC=C2C=C1C(=O)NC(=S)NC3=CC(=C4NC5=CC=CC=C5S4)C(=O)C=C3)Br

DOS

IR

Vibrations