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

C27H18Cl2N2O4S2 — CID 78582106

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

(8S)-11-(4-chlorophenyl)-8-[2-[(3-chlorophenyl)methoxy]phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 78582106) has the molecular formula C27H18Cl2N2O4S2 and a molecular weight of 569.49 g/mol. Its IUPAC name is (8S)-11-(4-chlorophenyl)-8-[2-[(3-chlorophenyl)methoxy]phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.

Molecular Properties

• Compound Name: (8S)-11-(4-chlorophenyl)-8-[2-[(3-chlorophenyl)methoxy]phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• PubChem CID: 78582106
• Molecular Formula: C27H18Cl2N2O4S2
• Molecular Weight: 569.49 g/mol
• Exact Mass: 568.01
• IUPAC Name: (8S)-11-(4-chlorophenyl)-8-[2-[(3-chlorophenyl)methoxy]phenyl]-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](c3ccccc3OCc3cccc(Cl)c3)C2C(=O)N1c1ccc(Cl)cc1
• InChI: InChI=1S/C27H18Cl2N2O4S2/c28-15-8-10-17(11-9-15)31-25(32)21-20(22-24(30-27(34)37-22)36-23(21)26(31)33)18-6-1-2-7-19(18)35-13-14-4-3-5-16(29)12-14/h1-12,20-21,23H,13H2,(H,30,34)/t20-,21?,23?/m1/s1
• InChIKey: GUDMKBNKSSOLJF-HVIUMASTSA-N
• XLogP: 6.12
• TPSA: 79.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.49
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 (8S)-11-(4-chlorophenyl)-8-[2-[(3-chlorophenyl)methoxy]phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The IUPAC name of (8S)-11-(4-chlorophenyl)-8-[2-[(3-chlorophenyl)methoxy]phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 78582106) is (8S)-11-(4-chlorophenyl)-8-[2-[(3-chlorophenyl)methoxy]phenyl]-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)-11-(4-chlorophenyl)-8-[2-[(3-chlorophenyl)methoxy]phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The canonical SMILES for (8S)-11-(4-chlorophenyl)-8-[2-[(3-chlorophenyl)methoxy]phenyl]-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](c3ccccc3OCc3cccc(Cl)c3)C2C(=O)N1c1ccc(Cl)cc1.

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

The InChIKey is GUDMKBNKSSOLJF-HVIUMASTSA-N. The full InChI is InChI=1S/C27H18Cl2N2O4S2/c28-15-8-10-17(11-9-15)31-25(32)21-20(22-24(30-27(34)37-22)36-23(21)26(31)33)18-6-1-2-7-19(18)35-13-14-4-3-5-16(29)12-14/h1-12,20-21,23H,13H2,(H,30,34)/t20-,21?,23?/m1/s1.

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

(8S)-11-(4-chlorophenyl)-8-[2-[(3-chlorophenyl)methoxy]phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione has a molecular weight of 569.49 g/mol, XLogP of 6.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-11-(4-chlorophenyl)-8-[2-[(3-chlorophenyl)methoxy]phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is sourced from PubChem (CID 78582106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).