2-[(1S,8R,9S)-8-[5-bromo-2-[2-(4-chloroanilino)-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

C24H17BrClN3O7S2 — CID 19253915

About 2-[(1S,8R,9S)-8-[5-bromo-2-[2-(4-chloroanilino)-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-[(1S,8R,9S)-8-[5-bromo-2-[2-(4-chloroanilino)-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 19253915) has the molecular formula C24H17BrClN3O7S2 and a molecular weight of 638.91 g/mol. Its IUPAC name is 2-[(1S,8R,9S)-8-[5-bromo-2-[2-(4-chloroanilino)-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-[(1S,8R,9S)-8-[5-bromo-2-[2-(4-chloroanilino)-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: 19253915
• Molecular Formula: C24H17BrClN3O7S2
• Molecular Weight: 638.91 g/mol
• Exact Mass: 636.94
• IUPAC Name: 2-[(1S,8R,9S)-8-[5-bromo-2-[2-(4-chloroanilino)-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: O=C(O)CN1C(=O)[C@@H]2[C@H](c3cc(Br)ccc3OCC(=O)Nc3ccc(Cl)cc3)c3sc(=O)[nH]c3S[C@@H]2C1=O
• InChI: InChI=1S/C24H17BrClN3O7S2/c25-10-1-6-14(36-9-15(30)27-12-4-2-11(26)3-5-12)13(7-10)17-18-20(37-21-19(17)38-24(35)28-21)23(34)29(22(18)33)8-16(31)32/h1-7,17-18,20H,8-9H2,(H,27,30)(H,28,35)(H,31,32)/t17-,18+,20-/m0/s1
• InChIKey: VVUAPVVHNXFQPO-NSHGMRRFSA-N
• XLogP: 3.55
• 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	638.91
LogP ≤ 5	3.55
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-[(1S,8R,9S)-8-[5-bromo-2-[2-(4-chloroanilino)-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-[(1S,8R,9S)-8-[5-bromo-2-[2-(4-chloroanilino)-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 19253915) is 2-[(1S,8R,9S)-8-[5-bromo-2-[2-(4-chloroanilino)-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-[(1S,8R,9S)-8-[5-bromo-2-[2-(4-chloroanilino)-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-[(1S,8R,9S)-8-[5-bromo-2-[2-(4-chloroanilino)-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 O=C(O)CN1C(=O)[C@@H]2[C@H](c3cc(Br)ccc3OCC(=O)Nc3ccc(Cl)cc3)c3sc(=O)[nH]c3S[C@@H]2C1=O.

What is the InChIKey of 2-[(1S,8R,9S)-8-[5-bromo-2-[2-(4-chloroanilino)-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 VVUAPVVHNXFQPO-NSHGMRRFSA-N. The full InChI is InChI=1S/C24H17BrClN3O7S2/c25-10-1-6-14(36-9-15(30)27-12-4-2-11(26)3-5-12)13(7-10)17-18-20(37-21-19(17)38-24(35)28-21)23(34)29(22(18)33)8-16(31)32/h1-7,17-18,20H,8-9H2,(H,27,30)(H,28,35)(H,31,32)/t17-,18+,20-/m0/s1.

What are the key properties of 2-[(1S,8R,9S)-8-[5-bromo-2-[2-(4-chloroanilino)-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-[(1S,8R,9S)-8-[5-bromo-2-[2-(4-chloroanilino)-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 638.91 g/mol, XLogP of 3.55, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,8R,9S)-8-[5-bromo-2-[2-(4-chloroanilino)-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 19253915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).