Geometry & MOs

Info

ID:

193102

PubChem CID:

78344029

Reduced:

SN3O5C25H29 (1)

Stoich.:

AB3C5D25E29 (1)

Weight, g/mol:

575.206562

ΔHf, kcal/mol:

-104.51

Dipole, Da:

6.45

IP(EA), eV:

 -8.48(-1.53)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[(3,4-dimethoxyphenyl)methylidene]-6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-4a,5,6,7,8,8a-hexahydro-4H-benzo[b][1,4]thiazin-3-one

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)C=C2C(=O)N=C3C=C(C=CC3S2)C(=O)NCCCN4CCOCC4)OC

DOS

IR

Vibrations