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

C27H18ClFN2O4S2 — CID 43850368

About 8-[2-[(4-chlorophenyl)methoxy]phenyl]-11-(4-fluorophenyl)-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-(4-fluorophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 43850368) has the molecular formula C27H18ClFN2O4S2 and a molecular weight of 553.04 g/mol. Its IUPAC name is 8-[2-[(4-chlorophenyl)methoxy]phenyl]-11-(4-fluorophenyl)-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-(4-fluorophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• PubChem CID: 43850368
• Molecular Formula: C27H18ClFN2O4S2
• Molecular Weight: 553.04 g/mol
• Exact Mass: 552.04
• IUPAC Name: 8-[2-[(4-chlorophenyl)methoxy]phenyl]-11-(4-fluorophenyl)-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)N1c1ccc(F)cc1
• InChI: InChI=1S/C27H18ClFN2O4S2/c28-15-7-5-14(6-8-15)13-35-19-4-2-1-3-18(19)20-21-23(36-24-22(20)37-27(34)30-24)26(33)31(25(21)32)17-11-9-16(29)10-12-17/h1-12,20-21,23H,13H2,(H,30,34)
• InChIKey: QEEVPTHMHMHKNY-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 79.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.04
LogP ≤ 5	5.60
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-(4-fluorophenyl)-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-(4-fluorophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 43850368) is 8-[2-[(4-chlorophenyl)methoxy]phenyl]-11-(4-fluorophenyl)-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-(4-fluorophenyl)-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-(4-fluorophenyl)-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)N1c1ccc(F)cc1.

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

The InChIKey is QEEVPTHMHMHKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClFN2O4S2/c28-15-7-5-14(6-8-15)13-35-19-4-2-1-3-18(19)20-21-23(36-24-22(20)37-27(34)30-24)26(33)31(25(21)32)17-11-9-16(29)10-12-17/h1-12,20-21,23H,13H2,(H,30,34).

What are the key properties of 8-[2-[(4-chlorophenyl)methoxy]phenyl]-11-(4-fluorophenyl)-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-(4-fluorophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione has a molecular weight of 553.04 g/mol, XLogP of 5.60, 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-(4-fluorophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is sourced from PubChem (CID 43850368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).