Geometry & MOs

Info

ID:	40914
PubChem CID:	8144948
Reduced:	SO2N4C18H25 (1)
Stoich.:	AB2C4D18E25 (1)
Weight, g/mol:	402.050813
ΔH_f, kcal/mol:	-10.72
Dipole, Da:	6.1
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.814877
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[(E)-[3-[(4-fluoroanilino)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate

Drug info:

PubChemData

Smile

CCOC(=O)C1CC[NH+](CC1)CN2C(=S)N(C(=N2)C3=CC=CC=C3)C

DOS

IR

Vibrations