2-[4-chloro-2-[(8S)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-fluorophenyl)acetamide

C28H18ClFN4O7S2 — CID 78579617

About 2-[4-chloro-2-[(8S)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-fluorophenyl)acetamide

2-[4-chloro-2-[(8S)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-fluorophenyl)acetamide (PubChem CID 78579617) has the molecular formula C28H18ClFN4O7S2 and a molecular weight of 641.06 g/mol. Its IUPAC name is 2-[4-chloro-2-[(8S)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-chloro-2-[(8S)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-fluorophenyl)acetamide
• PubChem CID: 78579617
• Molecular Formula: C28H18ClFN4O7S2
• Molecular Weight: 641.06 g/mol
• Exact Mass: 640.03
• IUPAC Name: 2-[4-chloro-2-[(8S)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-fluorophenyl)acetamide
• SMILES: O=C(COc1ccc(Cl)cc1[C@H]1c2sc(=O)[nH]c2SC2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)C21)Nc1ccc(F)cc1
• InChI: InChI=1S/C28H18ClFN4O7S2/c29-13-1-10-19(41-12-20(35)31-15-4-2-14(30)3-5-15)18(11-13)21-22-24(42-25-23(21)43-28(38)32-25)27(37)33(26(22)36)16-6-8-17(9-7-16)34(39)40/h1-11,21-22,24H,12H2,(H,31,35)(H,32,38)/t21-,22?,24?/m1/s1
• InChIKey: OQBULWGSNAZPSB-ZLHNRXBCSA-N
• XLogP: 4.95
• TPSA: 151.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.06
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[(8S)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[4-chloro-2-[(8S)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-fluorophenyl)acetamide (CID 78579617) is 2-[4-chloro-2-[(8S)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[4-chloro-2-[(8S)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-fluorophenyl)acetamide is O=C(COc1ccc(Cl)cc1[C@H]1c2sc(=O)[nH]c2SC2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)C21)Nc1ccc(F)cc1.

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

The InChIKey is OQBULWGSNAZPSB-ZLHNRXBCSA-N. The full InChI is InChI=1S/C28H18ClFN4O7S2/c29-13-1-10-19(41-12-20(35)31-15-4-2-14(30)3-5-15)18(11-13)21-22-24(42-25-23(21)43-28(38)32-25)27(37)33(26(22)36)16-6-8-17(9-7-16)34(39)40/h1-11,21-22,24H,12H2,(H,31,35)(H,32,38)/t21-,22?,24?/m1/s1.

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

2-[4-chloro-2-[(8S)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-fluorophenyl)acetamide has a molecular weight of 641.06 g/mol, XLogP of 4.95, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-2-[(8S)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 78579617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).