(11E)-11-[(4-chlorophenyl)methylidene]-4-(2,6-dichlorophenyl)-2-oxa-12-thia-3,5,9-triazatricyclo[7.3.0.01,5]dodec-3-en-10-one

C20H14Cl3N3O2S — CID 102345486

About (11E)-11-[(4-chlorophenyl)methylidene]-4-(2,6-dichlorophenyl)-2-oxa-12-thia-3,5,9-triazatricyclo[7.3.0.01,5]dodec-3-en-10-one

(11E)-11-[(4-chlorophenyl)methylidene]-4-(2,6-dichlorophenyl)-2-oxa-12-thia-3,5,9-triazatricyclo[7.3.0.01,5]dodec-3-en-10-one (PubChem CID 102345486) has the molecular formula C20H14Cl3N3O2S and a molecular weight of 466.78 g/mol. Its IUPAC name is (11E)-11-[(4-chlorophenyl)methylidene]-4-(2,6-dichlorophenyl)-2-oxa-12-thia-3,5,9-triazatricyclo[7.3.0.01,5]dodec-3-en-10-one.

Molecular Properties

• Compound Name: (11E)-11-[(4-chlorophenyl)methylidene]-4-(2,6-dichlorophenyl)-2-oxa-12-thia-3,5,9-triazatricyclo[7.3.0.01,5]dodec-3-en-10-one
• PubChem CID: 102345486
• Molecular Formula: C20H14Cl3N3O2S
• Molecular Weight: 466.78 g/mol
• Exact Mass: 464.99
• IUPAC Name: (11E)-11-[(4-chlorophenyl)methylidene]-4-(2,6-dichlorophenyl)-2-oxa-12-thia-3,5,9-triazatricyclo[7.3.0.01,5]dodec-3-en-10-one
• SMILES: O=C1/C(=C\c2ccc(Cl)cc2)SC23ON=C(c4c(Cl)cccc4Cl)N2CCCN13
• InChI: InChI=1S/C20H14Cl3N3O2S/c21-13-7-5-12(6-8-13)11-16-19(27)26-10-2-9-25-18(24-28-20(25,26)29-16)17-14(22)3-1-4-15(17)23/h1,3-8,11H,2,9-10H2/b16-11+
• InChIKey: NMOLKGCOPYHAFH-LFIBNONCSA-N
• XLogP: 5.27
• TPSA: 45.14 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.78
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (11E)-11-[(4-chlorophenyl)methylidene]-4-(2,6-dichlorophenyl)-2-oxa-12-thia-3,5,9-triazatricyclo[7.3.0.01,5]dodec-3-en-10-one?

The IUPAC name of (11E)-11-[(4-chlorophenyl)methylidene]-4-(2,6-dichlorophenyl)-2-oxa-12-thia-3,5,9-triazatricyclo[7.3.0.01,5]dodec-3-en-10-one (CID 102345486) is (11E)-11-[(4-chlorophenyl)methylidene]-4-(2,6-dichlorophenyl)-2-oxa-12-thia-3,5,9-triazatricyclo[7.3.0.01,5]dodec-3-en-10-one.

What is the SMILES notation for (11E)-11-[(4-chlorophenyl)methylidene]-4-(2,6-dichlorophenyl)-2-oxa-12-thia-3,5,9-triazatricyclo[7.3.0.01,5]dodec-3-en-10-one?

The canonical SMILES for (11E)-11-[(4-chlorophenyl)methylidene]-4-(2,6-dichlorophenyl)-2-oxa-12-thia-3,5,9-triazatricyclo[7.3.0.01,5]dodec-3-en-10-one is O=C1/C(=C\c2ccc(Cl)cc2)SC23ON=C(c4c(Cl)cccc4Cl)N2CCCN13.

What is the InChIKey of (11E)-11-[(4-chlorophenyl)methylidene]-4-(2,6-dichlorophenyl)-2-oxa-12-thia-3,5,9-triazatricyclo[7.3.0.01,5]dodec-3-en-10-one?

The InChIKey is NMOLKGCOPYHAFH-LFIBNONCSA-N. The full InChI is InChI=1S/C20H14Cl3N3O2S/c21-13-7-5-12(6-8-13)11-16-19(27)26-10-2-9-25-18(24-28-20(25,26)29-16)17-14(22)3-1-4-15(17)23/h1,3-8,11H,2,9-10H2/b16-11+.

What are the key properties of (11E)-11-[(4-chlorophenyl)methylidene]-4-(2,6-dichlorophenyl)-2-oxa-12-thia-3,5,9-triazatricyclo[7.3.0.01,5]dodec-3-en-10-one?

(11E)-11-[(4-chlorophenyl)methylidene]-4-(2,6-dichlorophenyl)-2-oxa-12-thia-3,5,9-triazatricyclo[7.3.0.01,5]dodec-3-en-10-one has a molecular weight of 466.78 g/mol, XLogP of 5.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (11E)-11-[(4-chlorophenyl)methylidene]-4-(2,6-dichlorophenyl)-2-oxa-12-thia-3,5,9-triazatricyclo[7.3.0.01,5]dodec-3-en-10-one is sourced from PubChem (CID 102345486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).