Geometry & MOs

Info

ID:	307350
PubChem CID:	125299654
Reduced:	SO3N4H12C13 (1)
Stoich.:	AB3C4D12E13 (1)
Weight, g/mol:	458.063796
ΔH_f, kcal/mol:	-60.95
Dipole, Da:	4.04
IP(EA), eV:	-8.34(-1.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4S)-2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-(3-hydroxypropyliminomethyl)-4H-pyrazol-3-one

Drug info:

PubChemData

Smile

C[C@H]1NN=C(S1)NC(=O)[C@@H]2C(=O)C3=CC=CC=C3NC2=O

DOS

IR

Vibrations