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

C28H18ClF3N2O4S2 — CID 43850127

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

8-[2-[(4-chlorophenyl)methoxy]phenyl]-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 43850127) has the molecular formula C28H18ClF3N2O4S2 and a molecular weight of 603.04 g/mol. Its IUPAC name is 8-[2-[(4-chlorophenyl)methoxy]phenyl]-11-[3-(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-[2-[(4-chlorophenyl)methoxy]phenyl]-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• PubChem CID: 43850127
• Molecular Formula: C28H18ClF3N2O4S2
• Molecular Weight: 603.04 g/mol
• Exact Mass: 602.03
• IUPAC Name: 8-[2-[(4-chlorophenyl)methoxy]phenyl]-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• SMILES: O=C1C2Sc3[nH]c(=O)sc3C(c3ccccc3OCc3ccc(Cl)cc3)C2C(=O)N1c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C28H18ClF3N2O4S2/c29-16-10-8-14(9-11-16)13-38-19-7-2-1-6-18(19)20-21-23(39-24-22(20)40-27(37)33-24)26(36)34(25(21)35)17-5-3-4-15(12-17)28(30,31)32/h1-12,20-21,23H,13H2,(H,33,37)
• InChIKey: WZOAYMWIBAVZTG-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 79.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.04
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[2-[(4-chlorophenyl)methoxy]phenyl]-11-[3-(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-[2-[(4-chlorophenyl)methoxy]phenyl]-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 43850127) is 8-[2-[(4-chlorophenyl)methoxy]phenyl]-11-[3-(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-[2-[(4-chlorophenyl)methoxy]phenyl]-11-[3-(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-[2-[(4-chlorophenyl)methoxy]phenyl]-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is O=C1C2Sc3[nH]c(=O)sc3C(c3ccccc3OCc3ccc(Cl)cc3)C2C(=O)N1c1cccc(C(F)(F)F)c1.

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

The InChIKey is WZOAYMWIBAVZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18ClF3N2O4S2/c29-16-10-8-14(9-11-16)13-38-19-7-2-1-6-18(19)20-21-23(39-24-22(20)40-27(37)33-24)26(36)34(25(21)35)17-5-3-4-15(12-17)28(30,31)32/h1-12,20-21,23H,13H2,(H,33,37).

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

8-[2-[(4-chlorophenyl)methoxy]phenyl]-11-[3-(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 603.04 g/mol, XLogP of 6.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-[(4-chlorophenyl)methoxy]phenyl]-11-[3-(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 43850127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).