Geometry & MOs

Info

ID:

184321

PubChem CID:

77145513

Reduced:

S2N4O17C49H56 (1)

Stoich.:

A2B4C17D49E56 (1)

Weight, g/mol:

1072.284866

ΔHf, kcal/mol:

-653.92

Dipole, Da:

7.97

IP(EA), eV:

 -8.99(-0.95)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[4,5-diacetyloxy-6-[[6-anilino-4-benzylsulfanyl-3-(3-methylphenyl)-4H-1,3,5-thiadiazin-2-ylidene]amino]-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate;hydrochloride

Drug info:

PubChemData

Smile

CC1=CC=CC=C1N2C(N=C(SC2=NC3C(C(C(C(O3)COC(=O)C)OC4C(C(C(C(O4)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)NC5=CC=CC=C5)SCC6=CC=CC=C6

DOS

IR

Vibrations