ethyl 2-[(1R,8R,9R)-11-(4-bromophenyl)-8-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate

C24H18BrFN2O5S2 — CID 19247694

About ethyl 2-[(1R,8R,9R)-11-(4-bromophenyl)-8-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate

ethyl 2-[(1R,8R,9R)-11-(4-bromophenyl)-8-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate (PubChem CID 19247694) has the molecular formula C24H18BrFN2O5S2 and a molecular weight of 577.45 g/mol. Its IUPAC name is ethyl 2-[(1R,8R,9R)-11-(4-bromophenyl)-8-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[(1R,8R,9R)-11-(4-bromophenyl)-8-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate
• PubChem CID: 19247694
• Molecular Formula: C24H18BrFN2O5S2
• Molecular Weight: 577.45 g/mol
• Exact Mass: 575.98
• IUPAC Name: ethyl 2-[(1R,8R,9R)-11-(4-bromophenyl)-8-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate
• SMILES: CCOC(=O)Cn1c2c(sc1=O)[C@@H](c1ccc(F)cc1)[C@@H]1C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]1S2
• InChI: InChI=1S/C24H18BrFN2O5S2/c1-2-33-16(29)11-27-23-20(35-24(27)32)17(12-3-7-14(26)8-4-12)18-19(34-23)22(31)28(21(18)30)15-9-5-13(25)6-10-15/h3-10,17-19H,2,11H2,1H3/t17-,18-,19+/m0/s1
• InChIKey: ZFOOYBWWDGUXNB-GBESFXJTSA-N
• XLogP: 4.17
• TPSA: 85.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.45
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 ethyl 2-[(1R,8R,9R)-11-(4-bromophenyl)-8-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate?

The IUPAC name of ethyl 2-[(1R,8R,9R)-11-(4-bromophenyl)-8-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate (CID 19247694) is ethyl 2-[(1R,8R,9R)-11-(4-bromophenyl)-8-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate.

What is the SMILES notation for ethyl 2-[(1R,8R,9R)-11-(4-bromophenyl)-8-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate?

The canonical SMILES for ethyl 2-[(1R,8R,9R)-11-(4-bromophenyl)-8-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate is CCOC(=O)Cn1c2c(sc1=O)[C@@H](c1ccc(F)cc1)[C@@H]1C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]1S2.

What is the InChIKey of ethyl 2-[(1R,8R,9R)-11-(4-bromophenyl)-8-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate?

The InChIKey is ZFOOYBWWDGUXNB-GBESFXJTSA-N. The full InChI is InChI=1S/C24H18BrFN2O5S2/c1-2-33-16(29)11-27-23-20(35-24(27)32)17(12-3-7-14(26)8-4-12)18-19(34-23)22(31)28(21(18)30)15-9-5-13(25)6-10-15/h3-10,17-19H,2,11H2,1H3/t17-,18-,19+/m0/s1.

What are the key properties of ethyl 2-[(1R,8R,9R)-11-(4-bromophenyl)-8-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate?

ethyl 2-[(1R,8R,9R)-11-(4-bromophenyl)-8-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate has a molecular weight of 577.45 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(1R,8R,9R)-11-(4-bromophenyl)-8-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate is sourced from PubChem (CID 19247694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).