Geometry & MOs

Info

ID:	166602
PubChem CID:	74714605
Reduced:	N2S2O6H23C24 (1)
Stoich.:	A2B2C6D23E24 (1)
Weight, g/mol:	483.071825
ΔH_f, kcal/mol:	-146.85
Dipole, Da:	6.87
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.834248
Charge, e:	-1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)C=C2C(=O)N(C(=S)S2)CCC(=O)NC(CC3=CC=CC=C3)C(=O)[O-])OC

DOS

IR

Vibrations