Geometry & MOs

Info

ID:	159970
PubChem CID:	57304230
Reduced:	N2S2O3C18H22 (1)
Stoich.:	A2B2C3D18E22 (1)
Weight, g/mol:	502.076947
ΔH_f, kcal/mol:	-57.8
Dipole, Da:	4.27
IP(EA), eV:	-8.73(-0.55)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(2,1,3-benzothiadiazol-5-yl)-3-(1,2,3-benzothiadiazol-6-ylmethyl)-4-(4-methoxy-3-methylphenyl)-4-oxobut-2-enoic acid

Drug info:

PubChemData

Smile

CC1=C(N2[C@H]([C@H](C2=O)OC)SC1SC3=CC=CC=N3)C(=O)C(C)(C)C

DOS

IR

Vibrations