2-[(1S,8R,9S)-8-[5-bromo-2-[(2-methylphenyl)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

C24H19BrN2O6S2 — CID 19251184

About 2-[(1S,8R,9S)-8-[5-bromo-2-[(2-methylphenyl)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-[(1S,8R,9S)-8-[5-bromo-2-[(2-methylphenyl)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 19251184) has the molecular formula C24H19BrN2O6S2 and a molecular weight of 575.46 g/mol. Its IUPAC name is 2-[(1S,8R,9S)-8-[5-bromo-2-[(2-methylphenyl)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-[(1S,8R,9S)-8-[5-bromo-2-[(2-methylphenyl)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: 19251184
• Molecular Formula: C24H19BrN2O6S2
• Molecular Weight: 575.46 g/mol
• Exact Mass: 573.99
• IUPAC Name: 2-[(1S,8R,9S)-8-[5-bromo-2-[(2-methylphenyl)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: Cc1ccccc1COc1ccc(Br)cc1[C@@H]1c2sc(=O)[nH]c2S[C@@H]2C(=O)N(CC(=O)O)C(=O)[C@H]12
• InChI: InChI=1S/C24H19BrN2O6S2/c1-11-4-2-3-5-12(11)10-33-15-7-6-13(25)8-14(15)17-18-20(34-21-19(17)35-24(32)26-21)23(31)27(22(18)30)9-16(28)29/h2-8,17-18,20H,9-10H2,1H3,(H,26,32)(H,28,29)/t17-,18+,20-/m0/s1
• InChIKey: MXQHTPRVMGNZLE-NSHGMRRFSA-N
• XLogP: 3.76
• 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	575.46
LogP ≤ 5	3.76
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-[(1S,8R,9S)-8-[5-bromo-2-[(2-methylphenyl)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-[(1S,8R,9S)-8-[5-bromo-2-[(2-methylphenyl)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 19251184) is 2-[(1S,8R,9S)-8-[5-bromo-2-[(2-methylphenyl)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-[(1S,8R,9S)-8-[5-bromo-2-[(2-methylphenyl)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-[(1S,8R,9S)-8-[5-bromo-2-[(2-methylphenyl)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 Cc1ccccc1COc1ccc(Br)cc1[C@@H]1c2sc(=O)[nH]c2S[C@@H]2C(=O)N(CC(=O)O)C(=O)[C@H]12.

What is the InChIKey of 2-[(1S,8R,9S)-8-[5-bromo-2-[(2-methylphenyl)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 MXQHTPRVMGNZLE-NSHGMRRFSA-N. The full InChI is InChI=1S/C24H19BrN2O6S2/c1-11-4-2-3-5-12(11)10-33-15-7-6-13(25)8-14(15)17-18-20(34-21-19(17)35-24(32)26-21)23(31)27(22(18)30)9-16(28)29/h2-8,17-18,20H,9-10H2,1H3,(H,26,32)(H,28,29)/t17-,18+,20-/m0/s1.

What are the key properties of 2-[(1S,8R,9S)-8-[5-bromo-2-[(2-methylphenyl)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-[(1S,8R,9S)-8-[5-bromo-2-[(2-methylphenyl)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 575.46 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,8R,9S)-8-[5-bromo-2-[(2-methylphenyl)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 19251184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).