Geometry & MOs

Info

ID:	174862
PubChem CID:	75823826
Reduced:	SN3O4C20H20 (1)
Stoich.:	AB3C4D20E20 (1)
Weight, g/mol:	245.002088
ΔH_f, kcal/mol:	-97.58
Dipole, Da:	6.64
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.856196
Charge, e:	-1

Chem-info

IUPAC name:

2-cyano-3-[2-(furan-2-yl)-1,3-thiazol-4-yl]prop-2-enoate

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1)NC(=O)C2C(=C3C(=C(SC3=NC2=O)C(=O)N(C)C)C)[O-])C

DOS

IR

Vibrations