3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoic acid

C28H23BrF2N2O5S — CID 10438816

About 3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoic acid

3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoic acid (PubChem CID 10438816) has the molecular formula C28H23BrF2N2O5S and a molecular weight of 617.47 g/mol. Its IUPAC name is 3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoic acid.

Molecular Properties

• Compound Name: 3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoic acid
• PubChem CID: 10438816
• Molecular Formula: C28H23BrF2N2O5S
• Molecular Weight: 617.47 g/mol
• Exact Mass: 616.05
• IUPAC Name: 3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoic acid
• SMILES: Cc1ccc(-c2cc(Br)ccc2OCc2ccc(F)cc2F)n1-c1cc(C(=O)O)cc(N2CCCS2(=O)=O)c1
• InChI: InChI=1S/C28H23BrF2N2O5S/c1-17-3-7-26(24-13-20(29)5-8-27(24)38-16-18-4-6-21(30)14-25(18)31)33(17)23-12-19(28(34)35)11-22(15-23)32-9-2-10-39(32,36)37/h3-8,11-15H,2,9-10,16H2,1H3,(H,34,35)
• InChIKey: XOGUUPDYVZLOSZ-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 88.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.47
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoic acid?

The IUPAC name of 3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoic acid (CID 10438816) is 3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoic acid.

What is the SMILES notation for 3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoic acid?

The canonical SMILES for 3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoic acid is Cc1ccc(-c2cc(Br)ccc2OCc2ccc(F)cc2F)n1-c1cc(C(=O)O)cc(N2CCCS2(=O)=O)c1.

What is the InChIKey of 3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoic acid?

The InChIKey is XOGUUPDYVZLOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23BrF2N2O5S/c1-17-3-7-26(24-13-20(29)5-8-27(24)38-16-18-4-6-21(30)14-25(18)31)33(17)23-12-19(28(34)35)11-22(15-23)32-9-2-10-39(32,36)37/h3-8,11-15H,2,9-10,16H2,1H3,(H,34,35).

What are the key properties of 3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoic acid?

3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoic acid has a molecular weight of 617.47 g/mol, XLogP of 6.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoic acid is sourced from PubChem (CID 10438816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).