Geometry & MOs

Info

ID:	124073
PubChem CID:	50871920
Reduced:	ClS2N3O6H12C22 (1)
Stoich.:	AB2C3D6E12F22 (1)
Weight, g/mol:	466.094033
ΔH_f, kcal/mol:	36.73
Dipole, Da:	6.47
IP(EA), eV:	-9.48(-2.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(5E)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one

Drug info:

PubChemData

Smile

C1=CC(=CC=C1/C=C/2\C(=O)N(C(=S)S2)C3=CC=C(C=C3)Cl)OC4=C(C=C(C=C4)[N+](=O)[O-])[N+](=O)[O-]

DOS

IR

Vibrations