Geometry & MOs

Info

ID:	87466
PubChem CID:	49894804
Reduced:	SN2O4H26C28 (1)
Stoich.:	AB2C4D26E28 (1)
Weight, g/mol:	510.055543
ΔH_f, kcal/mol:	-97.15
Dipole, Da:	4.47
IP(EA), eV:	-8.83(-1.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)CN2C(=O)/C(=C/C3=CC=C(C=C3)OCC(=O)NC4=CC=CC(=C4C)C)/SC2=O

DOS

IR

Vibrations