11-(4-chlorophenyl)-8-(2-hydroxyphenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

C27H24ClN3O5S2 — CID 21227535

About 11-(4-chlorophenyl)-8-(2-hydroxyphenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

11-(4-chlorophenyl)-8-(2-hydroxyphenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 21227535) has the molecular formula C27H24ClN3O5S2 and a molecular weight of 570.09 g/mol. Its IUPAC name is 11-(4-chlorophenyl)-8-(2-hydroxyphenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.

Molecular Properties

• Compound Name: 11-(4-chlorophenyl)-8-(2-hydroxyphenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• PubChem CID: 21227535
• Molecular Formula: C27H24ClN3O5S2
• Molecular Weight: 570.09 g/mol
• Exact Mass: 569.08
• IUPAC Name: 11-(4-chlorophenyl)-8-(2-hydroxyphenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• SMILES: O=C(Cn1c2c(sc1=O)C(c1ccccc1O)C1C(=O)N(c3ccc(Cl)cc3)C(=O)C1S2)N1CCCCC1
• InChI: InChI=1S/C27H24ClN3O5S2/c28-15-8-10-16(11-9-15)31-24(34)21-20(17-6-2-3-7-18(17)32)23-26(37-22(21)25(31)35)30(27(36)38-23)14-19(33)29-12-4-1-5-13-29/h2-3,6-11,20-22,32H,1,4-5,12-14H2
• InChIKey: YACOAHREWMSXOG-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 99.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.09
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 11-(4-chlorophenyl)-8-(2-hydroxyphenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The IUPAC name of 11-(4-chlorophenyl)-8-(2-hydroxyphenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 21227535) is 11-(4-chlorophenyl)-8-(2-hydroxyphenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-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 11-(4-chlorophenyl)-8-(2-hydroxyphenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The canonical SMILES for 11-(4-chlorophenyl)-8-(2-hydroxyphenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is O=C(Cn1c2c(sc1=O)C(c1ccccc1O)C1C(=O)N(c3ccc(Cl)cc3)C(=O)C1S2)N1CCCCC1.

What is the InChIKey of 11-(4-chlorophenyl)-8-(2-hydroxyphenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The InChIKey is YACOAHREWMSXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O5S2/c28-15-8-10-16(11-9-15)31-24(34)21-20(17-6-2-3-7-18(17)32)23-26(37-22(21)25(31)35)30(27(36)38-23)14-19(33)29-12-4-1-5-13-29/h2-3,6-11,20-22,32H,1,4-5,12-14H2.

What are the key properties of 11-(4-chlorophenyl)-8-(2-hydroxyphenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

11-(4-chlorophenyl)-8-(2-hydroxyphenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione has a molecular weight of 570.09 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(4-chlorophenyl)-8-(2-hydroxyphenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is sourced from PubChem (CID 21227535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).