Geometry & MOs

Info

ID:	145050
PubChem CID:	53452747
Reduced:	O3N4C21H25 (1)
Stoich.:	A3B4C21D25 (1)
Weight, g/mol:	400.03134
ΔH_f, kcal/mol:	-19.22
Dipole, Da:	7.92
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753810
Charge, e:	-1

Chem-info

IUPAC name:

4-[5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate

Drug info:

PubChemData

Smile

CC1=CC2=C(C(C(=C(O2)N)C#N)C3=CC=CC=C3OC)C(=O)N1CC[NH+](C)C

DOS

IR

Vibrations