5-[[4-bromo-2-[4-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-yl]methoxy]pentanoic acid

C23H34BrNO6S — CID 23650240

About 5-[[4-bromo-2-[4-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-yl]methoxy]pentanoic acid

5-[[4-bromo-2-[4-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-yl]methoxy]pentanoic acid (PubChem CID 23650240) has the molecular formula C23H34BrNO6S and a molecular weight of 532.50 g/mol. Its IUPAC name is 5-[[4-bromo-2-[4-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-yl]methoxy]pentanoic acid.

Molecular Properties

• Compound Name: 5-[[4-bromo-2-[4-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-yl]methoxy]pentanoic acid
• PubChem CID: 23650240
• Molecular Formula: C23H34BrNO6S
• Molecular Weight: 532.50 g/mol
• Exact Mass: 531.13
• IUPAC Name: 5-[[4-bromo-2-[4-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-yl]methoxy]pentanoic acid
• SMILES: CCCC1(C(O)c2ccc(N3C(COCCCCC(=O)O)C(Br)CS3(=O)=O)cc2)CCC1
• InChI: InChI=1S/C23H34BrNO6S/c1-2-11-23(12-5-13-23)22(28)17-7-9-18(10-8-17)25-20(19(24)16-32(25,29)30)15-31-14-4-3-6-21(26)27/h7-10,19-20,22,28H,2-6,11-16H2,1H3,(H,26,27)
• InChIKey: HXQXWAUICXDWCX-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 104.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.50
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-bromo-2-[4-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-yl]methoxy]pentanoic acid?

The IUPAC name of 5-[[4-bromo-2-[4-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-yl]methoxy]pentanoic acid (CID 23650240) is 5-[[4-bromo-2-[4-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-yl]methoxy]pentanoic acid.

What is the SMILES notation for 5-[[4-bromo-2-[4-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-yl]methoxy]pentanoic acid?

The canonical SMILES for 5-[[4-bromo-2-[4-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-yl]methoxy]pentanoic acid is CCCC1(C(O)c2ccc(N3C(COCCCCC(=O)O)C(Br)CS3(=O)=O)cc2)CCC1.

What is the InChIKey of 5-[[4-bromo-2-[4-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-yl]methoxy]pentanoic acid?

The InChIKey is HXQXWAUICXDWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34BrNO6S/c1-2-11-23(12-5-13-23)22(28)17-7-9-18(10-8-17)25-20(19(24)16-32(25,29)30)15-31-14-4-3-6-21(26)27/h7-10,19-20,22,28H,2-6,11-16H2,1H3,(H,26,27).

What are the key properties of 5-[[4-bromo-2-[4-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-yl]methoxy]pentanoic acid?

5-[[4-bromo-2-[4-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-yl]methoxy]pentanoic acid has a molecular weight of 532.50 g/mol, XLogP of 4.24, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-bromo-2-[4-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-yl]methoxy]pentanoic acid is sourced from PubChem (CID 23650240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).