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

C28H19Cl2N3O4S2 — CID 16558254

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

N-(4-chlorophenyl)-2-[11-(4-chlorophenyl)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide (PubChem CID 16558254) has the molecular formula C28H19Cl2N3O4S2 and a molecular weight of 596.52 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[11-(4-chlorophenyl)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-2-[11-(4-chlorophenyl)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
• PubChem CID: 16558254
• Molecular Formula: C28H19Cl2N3O4S2
• Molecular Weight: 596.52 g/mol
• Exact Mass: 595.02
• IUPAC Name: N-(4-chlorophenyl)-2-[11-(4-chlorophenyl)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
• SMILES: O=C(Cn1c2c(sc1=O)C(c1ccccc1)C1C(=O)N(c3ccc(Cl)cc3)C(=O)C1S2)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C28H19Cl2N3O4S2/c29-16-6-10-18(11-7-16)31-20(34)14-32-27-24(39-28(32)37)21(15-4-2-1-3-5-15)22-23(38-27)26(36)33(25(22)35)19-12-8-17(30)9-13-19/h1-13,21-23H,14H2,(H,31,34)
• InChIKey: MOHZEMGDAVPONY-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 88.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.52
LogP ≤ 5	5.65
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'}

Frequently Asked Questions

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

The IUPAC name of N-(4-chlorophenyl)-2-[11-(4-chlorophenyl)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide (CID 16558254) is N-(4-chlorophenyl)-2-[11-(4-chlorophenyl)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide.

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

The canonical SMILES for N-(4-chlorophenyl)-2-[11-(4-chlorophenyl)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide is O=C(Cn1c2c(sc1=O)C(c1ccccc1)C1C(=O)N(c3ccc(Cl)cc3)C(=O)C1S2)Nc1ccc(Cl)cc1.

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

The InChIKey is MOHZEMGDAVPONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19Cl2N3O4S2/c29-16-6-10-18(11-7-16)31-20(34)14-32-27-24(39-28(32)37)21(15-4-2-1-3-5-15)22-23(38-27)26(36)33(25(22)35)19-12-8-17(30)9-13-19/h1-13,21-23H,14H2,(H,31,34).

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

N-(4-chlorophenyl)-2-[11-(4-chlorophenyl)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide has a molecular weight of 596.52 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-2-[11-(4-chlorophenyl)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide is sourced from PubChem (CID 16558254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).