Geometry & MOs

Info

ID:	304449
PubChem CID:	124599019
Reduced:	ClSN2F3O6H24C31 (1)
Stoich.:	ABC2D3E6F24G31 (1)
Weight, g/mol:	785.92363
ΔH_f, kcal/mol:	-299.81
Dipole, Da:	7.9
IP(EA), eV:	-9.14(-1.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (2Z,5R)-2-[[5-bromo-2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

Drug info:

PubChemData

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔH_f, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(S_z, S²):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CCOC(=O)COC1=C(C2=CC=CC=C2C=C1)/C=C\3/C(=O)N4[C@@H](C(=C(N=C4S3)C(F)(F)F)C(=O)OCC)C5=CC=C(C=C5)Cl

DOS

IR

Vibrations

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔHf, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(Sz, S2):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CCOC(=O)COC1=C(C2=CC=CC=C2C=C1)/C=C\3/C(=O)N4[C@@H](C(=C(N=C4S3)C(F)(F)F)C(=O)OCC)C5=CC=C(C=C5)Cl

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):