Geometry & MOs

Info

ID:	195341
PubChem CID:	78675688
Reduced:	SO3N5H17C19 (1)
Stoich.:	AB3C5D17E19 (1)
Weight, g/mol:	389.134403
ΔH_f, kcal/mol:	46.64
Dipole, Da:	2.35
IP(EA), eV:	-9.62(-1.95)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(1-butyl-2,5-dimethylpyrrol-3-yl)-2-cyano-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

Drug info:

PubChemData

Smile

C1CC(C2=CC=CC=C2C1)NC(=O)C3=C(C=CC(=C3)[N+](=O)[O-])SC4=NC=NN4

DOS

IR

Vibrations