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

C27H18BrClN2O4S2 — CID 43849940

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

8-(5-bromo-2-phenylmethoxyphenyl)-11-(4-chlorophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 43849940) has the molecular formula C27H18BrClN2O4S2 and a molecular weight of 613.94 g/mol. Its IUPAC name is 8-(5-bromo-2-phenylmethoxyphenyl)-11-(4-chlorophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.

Molecular Properties

• Compound Name: 8-(5-bromo-2-phenylmethoxyphenyl)-11-(4-chlorophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• PubChem CID: 43849940
• Molecular Formula: C27H18BrClN2O4S2
• Molecular Weight: 613.94 g/mol
• Exact Mass: 611.96
• IUPAC Name: 8-(5-bromo-2-phenylmethoxyphenyl)-11-(4-chlorophenyl)-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(c3cc(Br)ccc3OCc3ccccc3)C2C(=O)N1c1ccc(Cl)cc1
• InChI: InChI=1S/C27H18BrClN2O4S2/c28-15-6-11-19(35-13-14-4-2-1-3-5-14)18(12-15)20-21-23(36-24-22(20)37-27(34)30-24)26(33)31(25(21)32)17-9-7-16(29)8-10-17/h1-12,20-21,23H,13H2,(H,30,34)
• InChIKey: UQALLHUMCCNJIS-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 8-(5-bromo-2-phenylmethoxyphenyl)-11-(4-chlorophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The IUPAC name of 8-(5-bromo-2-phenylmethoxyphenyl)-11-(4-chlorophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 43849940) is 8-(5-bromo-2-phenylmethoxyphenyl)-11-(4-chlorophenyl)-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-(5-bromo-2-phenylmethoxyphenyl)-11-(4-chlorophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The canonical SMILES for 8-(5-bromo-2-phenylmethoxyphenyl)-11-(4-chlorophenyl)-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(c3cc(Br)ccc3OCc3ccccc3)C2C(=O)N1c1ccc(Cl)cc1.

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

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

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

8-(5-bromo-2-phenylmethoxyphenyl)-11-(4-chlorophenyl)-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 8-(5-bromo-2-phenylmethoxyphenyl)-11-(4-chlorophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is sourced from PubChem (CID 43849940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).