2-[(8R)-8-[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid

C23H16BrClN2O6S2 — CID 43849772

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

2-[(8R)-8-[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid (PubChem CID 43849772) has the molecular formula C23H16BrClN2O6S2 and a molecular weight of 595.88 g/mol. Its IUPAC name is 2-[(8R)-8-[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]-5,10,12-trioxo-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)-8-[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid
• PubChem CID: 43849772
• Molecular Formula: C23H16BrClN2O6S2
• Molecular Weight: 595.88 g/mol
• Exact Mass: 593.93
• IUPAC Name: 2-[(8R)-8-[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]-5,10,12-trioxo-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](c3cc(Br)ccc3OCc3cccc(Cl)c3)C2C1=O
• InChI: InChI=1S/C23H16BrClN2O6S2/c24-11-4-5-14(33-9-10-2-1-3-12(25)6-10)13(7-11)16-17-19(34-20-18(16)35-23(32)26-20)22(31)27(21(17)30)8-15(28)29/h1-7,16-17,19H,8-9H2,(H,26,32)(H,28,29)/t16-,17?,19?/m0/s1
• InChIKey: QIFWWXGYNMXKHZ-MUYFXNHWSA-N
• XLogP: 4.11
• TPSA: 116.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.88
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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)-8-[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]-5,10,12-trioxo-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)-8-[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid (CID 43849772) is 2-[(8R)-8-[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]-5,10,12-trioxo-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)-8-[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]-5,10,12-trioxo-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)-8-[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]-5,10,12-trioxo-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](c3cc(Br)ccc3OCc3cccc(Cl)c3)C2C1=O.

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

The InChIKey is QIFWWXGYNMXKHZ-MUYFXNHWSA-N. The full InChI is InChI=1S/C23H16BrClN2O6S2/c24-11-4-5-14(33-9-10-2-1-3-12(25)6-10)13(7-11)16-17-19(34-20-18(16)35-23(32)26-20)22(31)27(21(17)30)8-15(28)29/h1-7,16-17,19H,8-9H2,(H,26,32)(H,28,29)/t16-,17?,19?/m0/s1.

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

2-[(8R)-8-[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid has a molecular weight of 595.88 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8R)-8-[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid is sourced from PubChem (CID 43849772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).