Geometry & MOs

Info

ID:	141340
PubChem CID:	52863160
Reduced:	BrSN3O3H16C18 (1)
Stoich.:	ABC3D3E16F18 (1)
Weight, g/mol:	414.091725
ΔH_f, kcal/mol:	-88.34
Dipole, Da:	1.82
IP(EA), eV:	-9.26(-1.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(3-chlorophenyl)-N-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-5-propan-2-ylpyrazole-4-carboxamide

Drug info:

PubChemData

Smile

C1CC2=C(C(=O)C1)SC(=N2)NC(=O)[C@H]3CC(=O)N(C3)C4=CC=CC=C4Br

DOS

IR

Vibrations