8-(4-bromophenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

C27H21BrF3N3O5S2 — CID 43848541

About 8-(4-bromophenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

8-(4-bromophenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 43848541) has the molecular formula C27H21BrF3N3O5S2 and a molecular weight of 668.51 g/mol. Its IUPAC name is 8-(4-bromophenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.

Molecular Properties

• Compound Name: 8-(4-bromophenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• PubChem CID: 43848541
• Molecular Formula: C27H21BrF3N3O5S2
• Molecular Weight: 668.51 g/mol
• Exact Mass: 667.01
• IUPAC Name: 8-(4-bromophenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• SMILES: O=C(Cn1c2c(sc1=O)C(c1ccc(Br)cc1)C1C(=O)N(c3ccccc3C(F)(F)F)C(=O)C1S2)N1CCOCC1
• InChI: InChI=1S/C27H21BrF3N3O5S2/c28-15-7-5-14(6-8-15)19-20-21(24(37)34(23(20)36)17-4-2-1-3-16(17)27(29,30)31)40-25-22(19)41-26(38)33(25)13-18(35)32-9-11-39-12-10-32/h1-8,19-21H,9-13H2
• InChIKey: XNMZCJXNALMYNY-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 88.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	668.51
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-(4-bromophenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The IUPAC name of 8-(4-bromophenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 43848541) is 8-(4-bromophenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.

What is the SMILES notation for 8-(4-bromophenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The canonical SMILES for 8-(4-bromophenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is O=C(Cn1c2c(sc1=O)C(c1ccc(Br)cc1)C1C(=O)N(c3ccccc3C(F)(F)F)C(=O)C1S2)N1CCOCC1.

What is the InChIKey of 8-(4-bromophenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The InChIKey is XNMZCJXNALMYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21BrF3N3O5S2/c28-15-7-5-14(6-8-15)19-20-21(24(37)34(23(20)36)17-4-2-1-3-16(17)27(29,30)31)40-25-22(19)41-26(38)33(25)13-18(35)32-9-11-39-12-10-32/h1-8,19-21H,9-13H2.

What are the key properties of 8-(4-bromophenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

8-(4-bromophenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione has a molecular weight of 668.51 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-bromophenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is sourced from PubChem (CID 43848541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).