Geometry & MOs

Info

ID:	65465
PubChem CID:	38671732
Reduced:	SO3N4C21H24 (1)
Stoich.:	AB3C4D21E24 (1)
Weight, g/mol:	497.04088
ΔH_f, kcal/mol:	-53.41
Dipole, Da:	4.11
IP(EA), eV:	-8.99(-0.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 5-bromo-1H-indole-2-carboxylate

Drug info:

PubChemData

Smile

CC1=C(C=C2C(=NN(C2=N1)C)C)C(=O)O[C@@H](C)C(=O)N3CCC[C@@H]3C4=CC=CS4

DOS

IR

Vibrations