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

C28H20Cl2N2O4S2 — CID 78581977

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

(8S)-8-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]-11-(4-chlorophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 78581977) has the molecular formula C28H20Cl2N2O4S2 and a molecular weight of 583.52 g/mol. Its IUPAC name is (8S)-8-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]-11-(4-chlorophenyl)-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-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]-11-(4-chlorophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• PubChem CID: 78581977
• Molecular Formula: C28H20Cl2N2O4S2
• Molecular Weight: 583.52 g/mol
• Exact Mass: 582.02
• IUPAC Name: (8S)-8-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]-11-(4-chlorophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• SMILES: Cc1ccc(COc2ccc(Cl)cc2[C@H]2c3sc(=O)[nH]c3SC3C(=O)N(c4ccc(Cl)cc4)C(=O)C32)cc1
• InChI: InChI=1S/C28H20Cl2N2O4S2/c1-14-2-4-15(5-3-14)13-36-20-11-8-17(30)12-19(20)21-22-24(37-25-23(21)38-28(35)31-25)27(34)32(26(22)33)18-9-6-16(29)7-10-18/h2-12,21-22,24H,13H2,1H3,(H,31,35)/t21-,22?,24?/m1/s1
• InChIKey: XIBRNVXCWMUDHU-ZLHNRXBCSA-N
• XLogP: 6.43
• TPSA: 79.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.52
LogP ≤ 5	6.43
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-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]-11-(4-chlorophenyl)-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-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]-11-(4-chlorophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 78581977) is (8S)-8-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]-11-(4-chlorophenyl)-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-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]-11-(4-chlorophenyl)-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-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]-11-(4-chlorophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is Cc1ccc(COc2ccc(Cl)cc2[C@H]2c3sc(=O)[nH]c3SC3C(=O)N(c4ccc(Cl)cc4)C(=O)C32)cc1.

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

The InChIKey is XIBRNVXCWMUDHU-ZLHNRXBCSA-N. The full InChI is InChI=1S/C28H20Cl2N2O4S2/c1-14-2-4-15(5-3-14)13-36-20-11-8-17(30)12-19(20)21-22-24(37-25-23(21)38-28(35)31-25)27(34)32(26(22)33)18-9-6-16(29)7-10-18/h2-12,21-22,24H,13H2,1H3,(H,31,35)/t21-,22?,24?/m1/s1.

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

(8S)-8-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]-11-(4-chlorophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione has a molecular weight of 583.52 g/mol, XLogP of 6.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-8-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]-11-(4-chlorophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is sourced from PubChem (CID 78581977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).