(8S)-8-(2,3-dichlorophenyl)-11-(4-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

C20H11Cl2N3O5S2 — CID 78579284

About (8S)-8-(2,3-dichlorophenyl)-11-(4-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

(8S)-8-(2,3-dichlorophenyl)-11-(4-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 78579284) has the molecular formula C20H11Cl2N3O5S2 and a molecular weight of 508.36 g/mol. Its IUPAC name is (8S)-8-(2,3-dichlorophenyl)-11-(4-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.

Molecular Properties

• Compound Name: (8S)-8-(2,3-dichlorophenyl)-11-(4-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• PubChem CID: 78579284
• Molecular Formula: C20H11Cl2N3O5S2
• Molecular Weight: 508.36 g/mol
• Exact Mass: 506.95
• IUPAC Name: (8S)-8-(2,3-dichlorophenyl)-11-(4-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• SMILES: O=C1C2Sc3[nH]c(=O)sc3[C@H](c3cccc(Cl)c3Cl)C2C(=O)N1c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C20H11Cl2N3O5S2/c21-11-3-1-2-10(14(11)22)12-13-16(31-17-15(12)32-20(28)23-17)19(27)24(18(13)26)8-4-6-9(7-5-8)25(29)30/h1-7,12-13,16H,(H,23,28)/t12-,13?,16?/m1/s1
• InChIKey: HRSIVZPZOXGMFK-VEAWUBTESA-N
• XLogP: 4.45
• TPSA: 113.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.36
LogP ≤ 5	4.45
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8S)-8-(2,3-dichlorophenyl)-11-(4-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The IUPAC name of (8S)-8-(2,3-dichlorophenyl)-11-(4-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 78579284) is (8S)-8-(2,3-dichlorophenyl)-11-(4-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.

What is the SMILES notation for (8S)-8-(2,3-dichlorophenyl)-11-(4-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The canonical SMILES for (8S)-8-(2,3-dichlorophenyl)-11-(4-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is O=C1C2Sc3[nH]c(=O)sc3[C@H](c3cccc(Cl)c3Cl)C2C(=O)N1c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (8S)-8-(2,3-dichlorophenyl)-11-(4-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The InChIKey is HRSIVZPZOXGMFK-VEAWUBTESA-N. The full InChI is InChI=1S/C20H11Cl2N3O5S2/c21-11-3-1-2-10(14(11)22)12-13-16(31-17-15(12)32-20(28)23-17)19(27)24(18(13)26)8-4-6-9(7-5-8)25(29)30/h1-7,12-13,16H,(H,23,28)/t12-,13?,16?/m1/s1.

What are the key properties of (8S)-8-(2,3-dichlorophenyl)-11-(4-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

(8S)-8-(2,3-dichlorophenyl)-11-(4-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione has a molecular weight of 508.36 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-8-(2,3-dichlorophenyl)-11-(4-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is sourced from PubChem (CID 78579284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).