Geometry & MOs

Info

ID:	87409
PubChem CID:	49894512
Reduced:	BrNSO4H20C21 (1)
Stoich.:	ABCD4E20F21 (1)
Weight, g/mol:	677.99914
ΔH_f, kcal/mol:	-104.74
Dipole, Da:	5.93
IP(EA), eV:	-8.7(-0.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-iodo-6-methoxy-4-[(Z)-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-acetamidobenzenesulfonate

Drug info:

PubChemData

Smile

CCOC1=C(C=C(C(=C1)Br)/C=C\2/C(=O)N(C(=O)S2)CC3=CC=C(C=C3)C)OC

DOS

IR

Vibrations