Geometry & MOs

Info

ID:	124062
PubChem CID:	50871643
Reduced:	N2S3O7H16C20 (1)
Stoich.:	A2B3C7D16E20 (1)
Weight, g/mol:	465.996314
ΔH_f, kcal/mol:	-78.33
Dipole, Da:	6.96
IP(EA), eV:	-8.88(-1.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-methoxy-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)/C=C/2\C(=O)N(C(=S)S2)CC=C)OS(=O)(=O)C3=CC=CC=C3[N+](=O)[O-]

DOS

IR

Vibrations