2-[5-bromo-4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid

C20H21BrN2O7S — CID 126389115

About 2-[5-bromo-4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid

2-[5-bromo-4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid (PubChem CID 126389115) has the molecular formula C20H21BrN2O7S and a molecular weight of 513.37 g/mol. Its IUPAC name is 2-[5-bromo-4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[5-bromo-4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
• PubChem CID: 126389115
• Molecular Formula: C20H21BrN2O7S
• Molecular Weight: 513.37 g/mol
• Exact Mass: 512.03
• IUPAC Name: 2-[5-bromo-4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
• SMILES: COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)c(Br)cc1OCC(=O)O
• InChI: InChI=1S/C20H21BrN2O7S/c1-29-14-7-12(13(21)9-15(14)30-11-18(25)26)8-16-19(27)23(20(28)31-16)10-17(24)22-5-3-2-4-6-22/h7-9H,2-6,10-11H2,1H3,(H,25,26)/b16-8-
• InChIKey: CZAKIXSEMFADER-PXNMLYILSA-N
• XLogP: 2.97
• TPSA: 113.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.37
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid?

The IUPAC name of 2-[5-bromo-4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid (CID 126389115) is 2-[5-bromo-4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid.

What is the SMILES notation for 2-[5-bromo-4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid?

The canonical SMILES for 2-[5-bromo-4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid is COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)c(Br)cc1OCC(=O)O.

What is the InChIKey of 2-[5-bromo-4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid?

The InChIKey is CZAKIXSEMFADER-PXNMLYILSA-N. The full InChI is InChI=1S/C20H21BrN2O7S/c1-29-14-7-12(13(21)9-15(14)30-11-18(25)26)8-16-19(27)23(20(28)31-16)10-17(24)22-5-3-2-4-6-22/h7-9H,2-6,10-11H2,1H3,(H,25,26)/b16-8-.

What are the key properties of 2-[5-bromo-4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid?

2-[5-bromo-4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid has a molecular weight of 513.37 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-bromo-4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid is sourced from PubChem (CID 126389115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).