Geometry & MOs

Info

ID:	143613
PubChem CID:	53235169
Reduced:	S3N4O7H24C27 (1)
Stoich.:	A3B4C7D24E27 (1)
Weight, g/mol:	355.110296
ΔH_f, kcal/mol:	-109.03
Dipole, Da:	10.65
IP(EA), eV:	-9.18(-1.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(5-propan-2-yl-1,2,4-triazol-1-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-9-carboxamide

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)SCCNC2=C(C=C(C=C2)S(=O)(=O)NC(=O)C3=CC=C(C=C3)NS(=O)(=O)C4=CC=CC=C4)[N+](=O)[O-]

DOS

IR

Vibrations