Geometry & MOs

Info

ID:	33458
PubChem CID:	7886601
Reduced:	ClOS2N4H13C18 (1)
Stoich.:	ABC2D4E13F18 (1)
Weight, g/mol:	370.9728
ΔH_f, kcal/mol:	85.41
Dipole, Da:	3.29
IP(EA), eV:	-8.96(-1.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(1,3-benzothiazol-2-ylmethyl)-6-bromoquinazolin-4-one

Drug info:

PubChemData

Smile

C1CC2=C(C1)SC3=C2C(=NC=N3)SCC4=NN=C(O4)C5=CC=C(C=C5)Cl

DOS

IR

Vibrations