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

C25H20BrN3O7S2 — CID 78580879

About 2-[(8S)-8-[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]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-[(8S)-8-[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]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 78580879) has the molecular formula C25H20BrN3O7S2 and a molecular weight of 618.49 g/mol. Its IUPAC name is 2-[(8S)-8-[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]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-[(8S)-8-[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]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: 78580879
• Molecular Formula: C25H20BrN3O7S2
• Molecular Weight: 618.49 g/mol
• Exact Mass: 616.99
• IUPAC Name: 2-[(8S)-8-[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]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: Cc1ccc(NC(=O)COc2ccc(Br)cc2[C@H]2c3sc(=O)[nH]c3SC3C(=O)N(CC(=O)O)C(=O)C32)cc1
• InChI: InChI=1S/C25H20BrN3O7S2/c1-11-2-5-13(6-3-11)27-16(30)10-36-15-7-4-12(26)8-14(15)18-19-21(37-22-20(18)38-25(35)28-22)24(34)29(23(19)33)9-17(31)32/h2-8,18-19,21H,9-10H2,1H3,(H,27,30)(H,28,35)(H,31,32)/t18-,19?,21?/m1/s1
• InChIKey: SVEYSRPLWGOGOR-LWEYNCJUSA-N
• XLogP: 3.20
• TPSA: 145.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.49
LogP ≤ 5	3.20
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-[(8S)-8-[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]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-[(8S)-8-[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]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 78580879) is 2-[(8S)-8-[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]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-[(8S)-8-[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]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-[(8S)-8-[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]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 Cc1ccc(NC(=O)COc2ccc(Br)cc2[C@H]2c3sc(=O)[nH]c3SC3C(=O)N(CC(=O)O)C(=O)C32)cc1.

What is the InChIKey of 2-[(8S)-8-[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]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 SVEYSRPLWGOGOR-LWEYNCJUSA-N. The full InChI is InChI=1S/C25H20BrN3O7S2/c1-11-2-5-13(6-3-11)27-16(30)10-36-15-7-4-12(26)8-14(15)18-19-21(37-22-20(18)38-25(35)28-22)24(34)29(23(19)33)9-17(31)32/h2-8,18-19,21H,9-10H2,1H3,(H,27,30)(H,28,35)(H,31,32)/t18-,19?,21?/m1/s1.

What are the key properties of 2-[(8S)-8-[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]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-[(8S)-8-[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]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 618.49 g/mol, XLogP of 3.20, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8S)-8-[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]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 78580879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).