Geometry & MOs

Info

ID:	18628
PubChem CID:	544823
Reduced:	S2N4O5H16C21 (1)
Stoich.:	A2B4C5D16E21 (1)
Weight, g/mol:	468.056212
ΔH_f, kcal/mol:	2.94
Dipole, Da:	9.59
IP(EA), eV:	-8.9(-1.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

Drug info:

PubChemData

Smile

CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N3C(=O)C(=CC4=C(C=CC(=C4)[N+](=O)[O-])O)SC3=S

DOS

IR

Vibrations