Geometry & MOs

Info

ID:	177801
PubChem CID:	76231879
Reduced:	ClSN4O7C20H25 (1)
Stoich.:	ABC4D7E20F25 (1)
Weight, g/mol:	359.01314
ΔH_f, kcal/mol:	-213.34
Dipole, Da:	9.99
IP(EA), eV:	-9.39(-1.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(1,3-benzothiazol-2-yl)-N-(4-chloro-3-nitrophenyl)prop-2-enamide

Drug info:

PubChemData

Smile

C1CC2C(CC1S(=O)(=O)N3CCOCC3)C(CC(=O)N2)C(=O)NC4=CC(=C(C=C4)Cl)[N+](=O)[O-]

DOS

IR

Vibrations