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

C28H18ClF3N2O4S2 — CID 78578717

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

(8S)-8-[4-[(4-chlorophenyl)methoxy]phenyl]-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 78578717) has the molecular formula C28H18ClF3N2O4S2 and a molecular weight of 603.04 g/mol. Its IUPAC name is (8S)-8-[4-[(4-chlorophenyl)methoxy]phenyl]-11-[3-(trifluoromethyl)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)-8-[4-[(4-chlorophenyl)methoxy]phenyl]-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• PubChem CID: 78578717
• Molecular Formula: C28H18ClF3N2O4S2
• Molecular Weight: 603.04 g/mol
• Exact Mass: 602.03
• IUPAC Name: (8S)-8-[4-[(4-chlorophenyl)methoxy]phenyl]-11-[3-(trifluoromethyl)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](c3ccc(OCc4ccc(Cl)cc4)cc3)C2C(=O)N1c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C28H18ClF3N2O4S2/c29-17-8-4-14(5-9-17)13-38-19-10-6-15(7-11-19)20-21-23(39-24-22(20)40-27(37)33-24)26(36)34(25(21)35)18-3-1-2-16(12-18)28(30,31)32/h1-12,20-21,23H,13H2,(H,33,37)/t20-,21?,23?/m1/s1
• InChIKey: LWVDRAKSPYBCBJ-HVIUMASTSA-N
• XLogP: 6.48
• TPSA: 79.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.04
LogP ≤ 5	6.48
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)-8-[4-[(4-chlorophenyl)methoxy]phenyl]-11-[3-(trifluoromethyl)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)-8-[4-[(4-chlorophenyl)methoxy]phenyl]-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 78578717) is (8S)-8-[4-[(4-chlorophenyl)methoxy]phenyl]-11-[3-(trifluoromethyl)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)-8-[4-[(4-chlorophenyl)methoxy]phenyl]-11-[3-(trifluoromethyl)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)-8-[4-[(4-chlorophenyl)methoxy]phenyl]-11-[3-(trifluoromethyl)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](c3ccc(OCc4ccc(Cl)cc4)cc3)C2C(=O)N1c1cccc(C(F)(F)F)c1.

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

The InChIKey is LWVDRAKSPYBCBJ-HVIUMASTSA-N. The full InChI is InChI=1S/C28H18ClF3N2O4S2/c29-17-8-4-14(5-9-17)13-38-19-10-6-15(7-11-19)20-21-23(39-24-22(20)40-27(37)33-24)26(36)34(25(21)35)18-3-1-2-16(12-18)28(30,31)32/h1-12,20-21,23H,13H2,(H,33,37)/t20-,21?,23?/m1/s1.

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

(8S)-8-[4-[(4-chlorophenyl)methoxy]phenyl]-11-[3-(trifluoromethyl)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 603.04 g/mol, XLogP of 6.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-8-[4-[(4-chlorophenyl)methoxy]phenyl]-11-[3-(trifluoromethyl)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 78578717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).