Geometry & MOs

Info

ID:

124082

PubChem CID:

50872036

Reduced:

S2N3O7H19C25 (1)

Stoich.:

A2B3C7D19E25 (1)

Weight, g/mol:

510.071942

ΔHf, kcal/mol:

-6.19

Dipole, Da:

7.53

IP(EA), eV:

 -8.95(-1.88)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(5E)-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

Drug info:

PubChemData

Smile

CCOC1=C(C=CC(=C1)/C=C/2\C(=O)N(C(=S)S2)C3=CC(=CC=C3)[N+](=O)[O-])OCC4=CC(=CC=C4)[N+](=O)[O-]

DOS

IR

Vibrations