Geometry & MOs

Info

ID:	171679
PubChem CID:	75412933
Reduced:	SN2O3C16H24 (1)
Stoich.:	AB2C3D16E24 (1)
Weight, g/mol:	391.056152
ΔH_f, kcal/mol:	-129.32
Dipole, Da:	5.62
IP(EA), eV:	-8.65(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-amino-1-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]pyrazole-4-carbonitrile

Drug info:

PubChemData

Smile

CC(C)C(C(=O)NC(C)(C)C)OC(=O)C1=C(N=CC=C1)SC

DOS

IR

Vibrations