Geometry & MOs

Info

ID:	166612
PubChem CID:	74716946
Reduced:	FSN2O5H22C28 (1)
Stoich.:	ABC2D5E22F28 (1)
Weight, g/mol:	443.037154
ΔH_f, kcal/mol:	-96.87
Dipole, Da:	4.51
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.776286
Charge, e:	-1

Chem-info

IUPAC name:

1-(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)-2-(furan-2-yl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate

Drug info:

PubChemData

Smile

CCC1=CC2=C(C=C1)N=C(S2)N3C(C(=C(C4=CC=C(C=C4)F)[O-])C(=O)C3=O)C5=CC(=C(C=C5)OC)OC

DOS

IR

Vibrations