Geometry & MOs

Info

ID:	166603
PubChem CID:	74714606
Reduced:	N2S3O6C20H23 (1)
Stoich.:	A2B3C6D20E23 (1)
Weight, g/mol:	480.089917
ΔH_f, kcal/mol:	-124.95
Dipole, Da:	6.43
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.024190
Charge, e:	-1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations