Geometry & MOs

Info

ID:	86629
PubChem CID:	49887807
Reduced:	BrClSN2O2H22C25 (1)
Stoich.:	ABCD2E2F22G25 (1)
Weight, g/mol:	494.033935
ΔH_f, kcal/mol:	-34.72
Dipole, Da:	7.57
IP(EA), eV:	-8.69(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1Br)C)N2C(=CC(=C2C)/C=C\3/C(=O)N(C(=O)S3)CC4=CC=C(C=C4)Cl)C

DOS

IR

Vibrations