Geometry & MOs

Info

ID:	88465
PubChem CID:	49903632
Reduced:	ClSN2O8H19C26 (1)
Stoich.:	ABC2D8E19F26 (1)
Weight, g/mol:	537.98342
ΔH_f, kcal/mol:	-154.41
Dipole, Da:	8.72
IP(EA), eV:	-9.28(-1.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C(=O)OC2=C(C=C(C=C2Cl)/C=C\3/C(=O)N(C(=O)S3)CC4=CC=CC=C4[N+](=O)[O-])OC

DOS

IR

Vibrations