2-[8-(4-bromophenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-chlorophenyl)acetamide

About 2-[8-(4-bromophenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-chlorophenyl)acetamide

2-[8-(4-bromophenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-chlorophenyl)acetamide (PubChem CID 43848706) has the molecular formula C28H18BrClFN3O4S2 and a molecular weight of 658.96 g/mol. Its IUPAC name is 2-[8-(4-bromophenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-chlorophenyl)acetamide.

Molecular Properties

Compound Name	2-[8-(4-bromophenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-chlorophenyl)acetamide
PubChem CID	43848706
Molecular Formula	C28H18BrClFN3O4S2
Molecular Weight	658.96 g/mol
Exact Mass	656.96
IUPAC Name	2-[8-(4-bromophenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-chlorophenyl)acetamide
SMILES	O=C(Cn1c2c(sc1=O)C(c1ccc(Br)cc1)C1C(=O)N(c3ccc(F)cc3)C(=O)C1S2)Nc1ccc(Cl)cc1
InChI	InChI=1S/C28H18BrClFN3O4S2/c29-15-3-1-14(2-4-15)21-22-23(26(37)34(25(22)36)19-11-7-17(31)8-12-19)39-27-24(21)40-28(38)33(27)13-20(35)32-18-9-5-16(30)6-10-18/h1-12,21-23H,13H2,(H,32,35)
InChIKey	MAXBXJQSEGEBDD-UHFFFAOYSA-N
XLogP	5.90
TPSA	88.48 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	5
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.96
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[8-(4-bromophenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-chlorophenyl)acetamide?

The IUPAC name of 2-[8-(4-bromophenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-chlorophenyl)acetamide (CID 43848706) is 2-[8-(4-bromophenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-chlorophenyl)acetamide.

What is the SMILES notation for 2-[8-(4-bromophenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-chlorophenyl)acetamide?

The canonical SMILES for 2-[8-(4-bromophenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-chlorophenyl)acetamide is O=C(Cn1c2c(sc1=O)C(c1ccc(Br)cc1)C1C(=O)N(c3ccc(F)cc3)C(=O)C1S2)Nc1ccc(Cl)cc1.

What is the InChIKey of 2-[8-(4-bromophenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-chlorophenyl)acetamide?

The InChIKey is MAXBXJQSEGEBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18BrClFN3O4S2/c29-15-3-1-14(2-4-15)21-22-23(26(37)34(25(22)36)19-11-7-17(31)8-12-19)39-27-24(21)40-28(38)33(27)13-20(35)32-18-9-5-16(30)6-10-18/h1-12,21-23H,13H2,(H,32,35).

What are the key properties of 2-[8-(4-bromophenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-chlorophenyl)acetamide?

2-[8-(4-bromophenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-chlorophenyl)acetamide has a molecular weight of 658.96 g/mol, XLogP of 5.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-(4-bromophenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-chlorophenyl)acetamide is sourced from PubChem (CID 43848706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).