N-(4-chlorophenyl)-2-[(8S)-8-(furan-2-yl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide

C27H17ClF3N3O5S2 — CID 16636001

About N-(4-chlorophenyl)-2-[(8S)-8-(furan-2-yl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide

N-(4-chlorophenyl)-2-[(8S)-8-(furan-2-yl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide (PubChem CID 16636001) has the molecular formula C27H17ClF3N3O5S2 and a molecular weight of 620.03 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[(8S)-8-(furan-2-yl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-2-[(8S)-8-(furan-2-yl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
• PubChem CID: 16636001
• Molecular Formula: C27H17ClF3N3O5S2
• Molecular Weight: 620.03 g/mol
• Exact Mass: 619.03
• IUPAC Name: N-(4-chlorophenyl)-2-[(8S)-8-(furan-2-yl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
• SMILES: O=C(Cn1c2c(sc1=O)[C@H](c1ccco1)C1C(=O)N(c3ccccc3C(F)(F)F)C(=O)C1S2)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C27H17ClF3N3O5S2/c28-13-7-9-14(10-8-13)32-18(35)12-33-25-22(41-26(33)38)19(17-6-3-11-39-17)20-21(40-25)24(37)34(23(20)36)16-5-2-1-4-15(16)27(29,30)31/h1-11,19-21H,12H2,(H,32,35)/t19-,20?,21?/m1/s1
• InChIKey: JEACQFXYCXMAPW-QNGMFEMESA-N
• XLogP: 5.61
• TPSA: 101.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.03
LogP ≤ 5	5.61
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 N-(4-chlorophenyl)-2-[(8S)-8-(furan-2-yl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide?

The IUPAC name of N-(4-chlorophenyl)-2-[(8S)-8-(furan-2-yl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide (CID 16636001) is N-(4-chlorophenyl)-2-[(8S)-8-(furan-2-yl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide.

What is the SMILES notation for N-(4-chlorophenyl)-2-[(8S)-8-(furan-2-yl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide?

The canonical SMILES for N-(4-chlorophenyl)-2-[(8S)-8-(furan-2-yl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide is O=C(Cn1c2c(sc1=O)[C@H](c1ccco1)C1C(=O)N(c3ccccc3C(F)(F)F)C(=O)C1S2)Nc1ccc(Cl)cc1.

What is the InChIKey of N-(4-chlorophenyl)-2-[(8S)-8-(furan-2-yl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide?

The InChIKey is JEACQFXYCXMAPW-QNGMFEMESA-N. The full InChI is InChI=1S/C27H17ClF3N3O5S2/c28-13-7-9-14(10-8-13)32-18(35)12-33-25-22(41-26(33)38)19(17-6-3-11-39-17)20-21(40-25)24(37)34(23(20)36)16-5-2-1-4-15(16)27(29,30)31/h1-11,19-21H,12H2,(H,32,35)/t19-,20?,21?/m1/s1.

What are the key properties of N-(4-chlorophenyl)-2-[(8S)-8-(furan-2-yl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide?

N-(4-chlorophenyl)-2-[(8S)-8-(furan-2-yl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide has a molecular weight of 620.03 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-2-[(8S)-8-(furan-2-yl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide is sourced from PubChem (CID 16636001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).