Geometry & MOs

Info

ID:	87682
PubChem CID:	49896496
Reduced:	SBr2N2O4H22C27 (1)
Stoich.:	AB2C2D4E22F27 (1)
Weight, g/mol:	443.119129
ΔH_f, kcal/mol:	-85.82
Dipole, Da:	0.93
IP(EA), eV:	-8.83(-1.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)CN2C(=O)/C(=C/C3=CC(=C(C(=C3)Br)OCC(=O)NC4=CC=CC(=C4)C)Br)/SC2=O

DOS

IR

Vibrations