Geometry & MOs

Info

ID:	61365
PubChem CID:	26708616
Reduced:	BrFO2S2N3H13C17 (1)
Stoich.:	ABC2D2E3F13G17 (1)
Weight, g/mol:	463.113667
ΔH_f, kcal/mol:	-41.62
Dipole, Da:	5.89
IP(EA), eV:	-8.89(-1.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-3-(1-benzylpyrazol-4-yl)prop-2-enamide

Drug info:

PubChemData

Smile

CC(=O)NCC1=CC=C(S1)C2=CSC(=N2)NC(=O)C3=C(C=C(C=C3)Br)F

DOS

IR

Vibrations