2-[(8R)-5,10,12-trioxo-8-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid

C25H18F3N3O7S2 — CID 43851652

About 2-[(8R)-5,10,12-trioxo-8-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid

2-[(8R)-5,10,12-trioxo-8-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid (PubChem CID 43851652) has the molecular formula C25H18F3N3O7S2 and a molecular weight of 593.56 g/mol. Its IUPAC name is 2-[(8R)-5,10,12-trioxo-8-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(8R)-5,10,12-trioxo-8-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid
• PubChem CID: 43851652
• Molecular Formula: C25H18F3N3O7S2
• Molecular Weight: 593.56 g/mol
• Exact Mass: 593.05
• IUPAC Name: 2-[(8R)-5,10,12-trioxo-8-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid
• SMILES: O=C(O)CN1C(=O)C2Sc3[nH]c(=O)sc3[C@@H](c3ccc(OCC(=O)Nc4ccccc4C(F)(F)F)cc3)C2C1=O
• InChI: InChI=1S/C25H18F3N3O7S2/c26-25(27,28)13-3-1-2-4-14(13)29-15(32)10-38-12-7-5-11(6-8-12)17-18-20(39-21-19(17)40-24(37)30-21)23(36)31(22(18)35)9-16(33)34/h1-8,17-18,20H,9-10H2,(H,29,32)(H,30,37)(H,33,34)/t17-,18?,20?/m0/s1
• InChIKey: XQJXSPMUJZXNHW-ZJRDLVKKSA-N
• XLogP: 3.15
• TPSA: 145.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.56
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	3
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 2-[(8R)-5,10,12-trioxo-8-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid?

The IUPAC name of 2-[(8R)-5,10,12-trioxo-8-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid (CID 43851652) is 2-[(8R)-5,10,12-trioxo-8-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid.

What is the SMILES notation for 2-[(8R)-5,10,12-trioxo-8-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid?

The canonical SMILES for 2-[(8R)-5,10,12-trioxo-8-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid is O=C(O)CN1C(=O)C2Sc3[nH]c(=O)sc3[C@@H](c3ccc(OCC(=O)Nc4ccccc4C(F)(F)F)cc3)C2C1=O.

What is the InChIKey of 2-[(8R)-5,10,12-trioxo-8-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid?

The InChIKey is XQJXSPMUJZXNHW-ZJRDLVKKSA-N. The full InChI is InChI=1S/C25H18F3N3O7S2/c26-25(27,28)13-3-1-2-4-14(13)29-15(32)10-38-12-7-5-11(6-8-12)17-18-20(39-21-19(17)40-24(37)30-21)23(36)31(22(18)35)9-16(33)34/h1-8,17-18,20H,9-10H2,(H,29,32)(H,30,37)(H,33,34)/t17-,18?,20?/m0/s1.

What are the key properties of 2-[(8R)-5,10,12-trioxo-8-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid?

2-[(8R)-5,10,12-trioxo-8-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid has a molecular weight of 593.56 g/mol, XLogP of 3.15, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8R)-5,10,12-trioxo-8-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid is sourced from PubChem (CID 43851652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).