8-(4-chlorophenyl)-5,10,12-trioxo-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide

C24H16ClF3N4O5S2 — CID 21227046

About 8-(4-chlorophenyl)-5,10,12-trioxo-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide

8-(4-chlorophenyl)-5,10,12-trioxo-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide (PubChem CID 21227046) has the molecular formula C24H16ClF3N4O5S2 and a molecular weight of 597.00 g/mol. Its IUPAC name is 8-(4-chlorophenyl)-5,10,12-trioxo-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide.

Molecular Properties

• Compound Name: 8-(4-chlorophenyl)-5,10,12-trioxo-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide
• PubChem CID: 21227046
• Molecular Formula: C24H16ClF3N4O5S2
• Molecular Weight: 597.00 g/mol
• Exact Mass: 596.02
• IUPAC Name: 8-(4-chlorophenyl)-5,10,12-trioxo-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide
• SMILES: NC(=O)N1C(=O)C2Sc3c(sc(=O)n3CC(=O)Nc3cccc(C(F)(F)F)c3)C(c3ccc(Cl)cc3)C2C1=O
• InChI: InChI=1S/C24H16ClF3N4O5S2/c25-12-6-4-10(5-7-12)15-16-17(20(35)32(19(16)34)22(29)36)38-21-18(15)39-23(37)31(21)9-14(33)30-13-3-1-2-11(8-13)24(26,27)28/h1-8,15-17H,9H2,(H2,29,36)(H,30,33)
• InChIKey: JIVQCYAIJVFYPW-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 131.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.00
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
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 8-(4-chlorophenyl)-5,10,12-trioxo-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide?

The IUPAC name of 8-(4-chlorophenyl)-5,10,12-trioxo-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide (CID 21227046) is 8-(4-chlorophenyl)-5,10,12-trioxo-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide.

What is the SMILES notation for 8-(4-chlorophenyl)-5,10,12-trioxo-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide?

The canonical SMILES for 8-(4-chlorophenyl)-5,10,12-trioxo-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide is NC(=O)N1C(=O)C2Sc3c(sc(=O)n3CC(=O)Nc3cccc(C(F)(F)F)c3)C(c3ccc(Cl)cc3)C2C1=O.

What is the InChIKey of 8-(4-chlorophenyl)-5,10,12-trioxo-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide?

The InChIKey is JIVQCYAIJVFYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClF3N4O5S2/c25-12-6-4-10(5-7-12)15-16-17(20(35)32(19(16)34)22(29)36)38-21-18(15)39-23(37)31(21)9-14(33)30-13-3-1-2-11(8-13)24(26,27)28/h1-8,15-17H,9H2,(H2,29,36)(H,30,33).

What are the key properties of 8-(4-chlorophenyl)-5,10,12-trioxo-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide?

8-(4-chlorophenyl)-5,10,12-trioxo-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide has a molecular weight of 597.00 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-chlorophenyl)-5,10,12-trioxo-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide is sourced from PubChem (CID 21227046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).