Geometry & MOs

Info

ID:	61812
PubChem CID:	26713313
Reduced:	S2N3O3C25H29 (1)
Stoich.:	A2B3C3D25E29 (1)
Weight, g/mol:	485.88938
ΔH_f, kcal/mol:	-70.26
Dipole, Da:	2.42
IP(EA), eV:	-8.66(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4,5-dibromothiophen-2-yl)methanone

Drug info:

PubChemData

Smile

COC1=CC=CC=C1C(=O)N[C@H](CCSC)C(=O)N2CCC(CC2)C3=NC4=CC=CC=C4S3

DOS

IR

Vibrations