Geometry & MOs

Info

ID:	165216
PubChem CID:	74519618
Reduced:	NS3O5C23H24 (1)
Stoich.:	AB3C5D23E24 (1)
Weight, g/mol:	423.00336
ΔH_f, kcal/mol:	-129.21
Dipole, Da:	4.14
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.631065
Charge, e:	0

Chem-info

IUPAC name:

5-[[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one

Drug info:

PubChemData

Smile

CCOC1=CC=C(C=C1)C=CC2=[N+](C3=C(S2)C=C(C4=C3SC=C4)OC)CCCS(=O)(=O)O

DOS

IR

Vibrations