Geometry & MOs

Info

ID:	142016
PubChem CID:	52968645
Reduced:	SN3O4C21H27 (1)
Stoich.:	AB3C4D21E27 (1)
Weight, g/mol:	454.05619
ΔH_f, kcal/mol:	-159.43
Dipole, Da:	2.69
IP(EA), eV:	-9.22(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[2-(2-bromobenzoyl)imino-6-ethoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-3-yl]acetate

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C(=O)N=C2N(C3CCC(CC3S2)NC(=O)C)CC(=O)OC)C

DOS

IR

Vibrations