Geometry & MOs

Info

ID:	87658
PubChem CID:	49896317
Reduced:	BrNSO4H22C26 (1)
Stoich.:	ABCD4E22F26 (1)
Weight, g/mol:	495.08103
ΔH_f, kcal/mol:	-70.47
Dipole, Da:	4.53
IP(EA), eV:	-9.11(-1.39)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)CN2C(=O)/C(=C/C3=CC(=C(C(=C3)Br)OCC4=CC=CC=C4)OC)/SC2=O

DOS

IR

Vibrations