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

C28H21ClN2O4S2 — CID 43850243

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

8-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 43850243) has the molecular formula C28H21ClN2O4S2 and a molecular weight of 549.07 g/mol. Its IUPAC name is 8-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.

Molecular Properties

• Compound Name: 8-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• PubChem CID: 43850243
• Molecular Formula: C28H21ClN2O4S2
• Molecular Weight: 549.07 g/mol
• Exact Mass: 548.06
• IUPAC Name: 8-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• SMILES: Cc1ccc(COc2ccc(Cl)cc2C2c3sc(=O)[nH]c3SC3C(=O)N(c4ccccc4)C(=O)C32)cc1
• InChI: InChI=1S/C28H21ClN2O4S2/c1-15-7-9-16(10-8-15)14-35-20-12-11-17(29)13-19(20)21-22-24(36-25-23(21)37-28(34)30-25)27(33)31(26(22)32)18-5-3-2-4-6-18/h2-13,21-22,24H,14H2,1H3,(H,30,34)
• InChIKey: ZTVYGULFONJIHI-UHFFFAOYSA-N
• XLogP: 5.77
• 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	549.07
LogP ≤ 5	5.77
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 8-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The IUPAC name of 8-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 43850243) is 8-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]-11-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 8-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The canonical SMILES for 8-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is Cc1ccc(COc2ccc(Cl)cc2C2c3sc(=O)[nH]c3SC3C(=O)N(c4ccccc4)C(=O)C32)cc1.

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

The InChIKey is ZTVYGULFONJIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClN2O4S2/c1-15-7-9-16(10-8-15)14-35-20-12-11-17(29)13-19(20)21-22-24(36-25-23(21)37-28(34)30-25)27(33)31(26(22)32)18-5-3-2-4-6-18/h2-13,21-22,24H,14H2,1H3,(H,30,34).

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

8-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]-11-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 549.07 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]-11-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 43850243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).