Geometry & MOs

Info

ID:	87414
PubChem CID:	49894521
Reduced:	ClN2S2O7H25C28 (1)
Stoich.:	AB2C2D7E25F28 (1)
Weight, g/mol:	519.073636
ΔH_f, kcal/mol:	-220.79
Dipole, Da:	7.03
IP(EA), eV:	-8.81(-1.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[3-[(Z)-[3-[(2-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3,5-dinitrobenzoate

Drug info:

PubChemData

Smile

CCOC1=C(C(=CC(=C1)/C=C\2/C(=O)N(C(=O)S2)CC3=CC=CC(=C3)C)Cl)OS(=O)(=O)C4=CC=C(C=C4)NC(=O)C

DOS

IR

Vibrations