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

C27H18BrClN2O4S2 — CID 43849887

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

11-(4-bromophenyl)-8-[2-[(4-chlorophenyl)methoxy]phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 43849887) has the molecular formula C27H18BrClN2O4S2 and a molecular weight of 613.94 g/mol. Its IUPAC name is 11-(4-bromophenyl)-8-[2-[(4-chlorophenyl)methoxy]phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.

Molecular Properties

• Compound Name: 11-(4-bromophenyl)-8-[2-[(4-chlorophenyl)methoxy]phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• PubChem CID: 43849887
• Molecular Formula: C27H18BrClN2O4S2
• Molecular Weight: 613.94 g/mol
• Exact Mass: 611.96
• IUPAC Name: 11-(4-bromophenyl)-8-[2-[(4-chlorophenyl)methoxy]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)N1c1ccc(Br)cc1
• InChI: InChI=1S/C27H18BrClN2O4S2/c28-15-7-11-17(12-8-15)31-25(32)21-20(22-24(30-27(34)37-22)36-23(21)26(31)33)18-3-1-2-4-19(18)35-13-14-5-9-16(29)10-6-14/h1-12,20-21,23H,13H2,(H,30,34)
• InChIKey: LSQINYQSVCZCIU-UHFFFAOYSA-N
• XLogP: 6.23
• 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	613.94
LogP ≤ 5	6.23
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 11-(4-bromophenyl)-8-[2-[(4-chlorophenyl)methoxy]phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The IUPAC name of 11-(4-bromophenyl)-8-[2-[(4-chlorophenyl)methoxy]phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 43849887) is 11-(4-bromophenyl)-8-[2-[(4-chlorophenyl)methoxy]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 11-(4-bromophenyl)-8-[2-[(4-chlorophenyl)methoxy]phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The canonical SMILES for 11-(4-bromophenyl)-8-[2-[(4-chlorophenyl)methoxy]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)N1c1ccc(Br)cc1.

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

The InChIKey is LSQINYQSVCZCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18BrClN2O4S2/c28-15-7-11-17(12-8-15)31-25(32)21-20(22-24(30-27(34)37-22)36-23(21)26(31)33)18-3-1-2-4-19(18)35-13-14-5-9-16(29)10-6-14/h1-12,20-21,23H,13H2,(H,30,34).

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

11-(4-bromophenyl)-8-[2-[(4-chlorophenyl)methoxy]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 613.94 g/mol, XLogP of 6.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(4-bromophenyl)-8-[2-[(4-chlorophenyl)methoxy]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 43849887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).