Geometry & MOs

Info

ID:	87311
PubChem CID:	49893938
Reduced:	NSO5C29H29 (1)
Stoich.:	ABC5D29E29 (1)
Weight, g/mol:	474.088557
ΔH_f, kcal/mol:	-127.43
Dipole, Da:	2.49
IP(EA), eV:	-8.63(-1.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOC1=C(C=CC(=C1)/C=C\2/C(=O)N(C(=O)S2)CC3=CC=C(C=C3)C)OCCOC4=CC=C(C=C4)C

DOS

IR

Vibrations