Geometry & MOs

Info

ID:	65040
PubChem CID:	29204374
Reduced:	N2S2O6C23H30 (1)
Stoich.:	A2B2C6D23E30 (1)
Weight, g/mol:	463.156577
ΔH_f, kcal/mol:	-217.57
Dipole, Da:	8.4
IP(EA), eV:	-8.75(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

butyl 4-[[(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]prop-2-enoyl]amino]benzoate

Drug info:

PubChemData

Smile

CCCCOC(=O)C1=CC=C(C=C1)NC(=O)[C@H](CCSC)NS(=O)(=O)C2=CC=CC=C2OC

DOS

IR

Vibrations