(1S,8R,9S)-11-(4-chlorophenyl)-8-(2-hydroxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

C26H22ClN3O6S2 — CID 18862375

About (1S,8R,9S)-11-(4-chlorophenyl)-8-(2-hydroxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

(1S,8R,9S)-11-(4-chlorophenyl)-8-(2-hydroxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 18862375) has the molecular formula C26H22ClN3O6S2 and a molecular weight of 572.06 g/mol. Its IUPAC name is (1S,8R,9S)-11-(4-chlorophenyl)-8-(2-hydroxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.

Molecular Properties

• Compound Name: (1S,8R,9S)-11-(4-chlorophenyl)-8-(2-hydroxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• PubChem CID: 18862375
• Molecular Formula: C26H22ClN3O6S2
• Molecular Weight: 572.06 g/mol
• Exact Mass: 571.06
• IUPAC Name: (1S,8R,9S)-11-(4-chlorophenyl)-8-(2-hydroxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-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@@H](c1ccccc1O)[C@H]1C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]1S2)N1CCOCC1
• InChI: InChI=1S/C26H22ClN3O6S2/c27-14-5-7-15(8-6-14)30-23(33)20-19(16-3-1-2-4-17(16)31)22-25(37-21(20)24(30)34)29(26(35)38-22)13-18(32)28-9-11-36-12-10-28/h1-8,19-21,31H,9-13H2/t19-,20+,21-/m0/s1
• InChIKey: YSEHHRBWTZRUDU-HBMCJLEFSA-N
• XLogP: 2.92
• TPSA: 109.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.06
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 (1S,8R,9S)-11-(4-chlorophenyl)-8-(2-hydroxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The IUPAC name of (1S,8R,9S)-11-(4-chlorophenyl)-8-(2-hydroxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 18862375) is (1S,8R,9S)-11-(4-chlorophenyl)-8-(2-hydroxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-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 (1S,8R,9S)-11-(4-chlorophenyl)-8-(2-hydroxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The canonical SMILES for (1S,8R,9S)-11-(4-chlorophenyl)-8-(2-hydroxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-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@@H](c1ccccc1O)[C@H]1C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]1S2)N1CCOCC1.

What is the InChIKey of (1S,8R,9S)-11-(4-chlorophenyl)-8-(2-hydroxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The InChIKey is YSEHHRBWTZRUDU-HBMCJLEFSA-N. The full InChI is InChI=1S/C26H22ClN3O6S2/c27-14-5-7-15(8-6-14)30-23(33)20-19(16-3-1-2-4-17(16)31)22-25(37-21(20)24(30)34)29(26(35)38-22)13-18(32)28-9-11-36-12-10-28/h1-8,19-21,31H,9-13H2/t19-,20+,21-/m0/s1.

What are the key properties of (1S,8R,9S)-11-(4-chlorophenyl)-8-(2-hydroxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

(1S,8R,9S)-11-(4-chlorophenyl)-8-(2-hydroxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione has a molecular weight of 572.06 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,8R,9S)-11-(4-chlorophenyl)-8-(2-hydroxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is sourced from PubChem (CID 18862375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).