Geometry & MOs

Info

ID:	135131
PubChem CID:	51819570
Reduced:	N2S2O3C16H17 (1)
Stoich.:	A2B2C3D16E17 (1)
Weight, g/mol:	448.156912
ΔH_f, kcal/mol:	-58.8
Dipole, Da:	8.31
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.767174
Charge, e:	0

Chem-info

IUPAC name:

N-[(2R)-1-(2-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide

Drug info:

PubChemData

Smile

CC1=C(SC(=N1)C2=CC=CC=C2)C(=O)N[C@H](CCSC)C(=O)[O-]

DOS

IR

Vibrations