2-[2-bromo-6-chloro-4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid

C19H18BrClN2O6S — CID 126381603

About 2-[2-bromo-6-chloro-4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid

2-[2-bromo-6-chloro-4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (PubChem CID 126381603) has the molecular formula C19H18BrClN2O6S and a molecular weight of 517.79 g/mol. Its IUPAC name is 2-[2-bromo-6-chloro-4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-bromo-6-chloro-4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
• PubChem CID: 126381603
• Molecular Formula: C19H18BrClN2O6S
• Molecular Weight: 517.79 g/mol
• Exact Mass: 515.98
• IUPAC Name: 2-[2-bromo-6-chloro-4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
• SMILES: O=C(O)COc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1Br
• InChI: InChI=1S/C19H18BrClN2O6S/c20-12-6-11(7-13(21)17(12)29-10-16(25)26)8-14-18(27)23(19(28)30-14)9-15(24)22-4-2-1-3-5-22/h6-8H,1-5,9-10H2,(H,25,26)/b14-8-
• InChIKey: FDWMMEZSOPQCEM-ZSOIEALJSA-N
• XLogP: 3.61
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.79
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-6-chloro-4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?

The IUPAC name of 2-[2-bromo-6-chloro-4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (CID 126381603) is 2-[2-bromo-6-chloro-4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[2-bromo-6-chloro-4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?

The canonical SMILES for 2-[2-bromo-6-chloro-4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is O=C(O)COc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1Br.

What is the InChIKey of 2-[2-bromo-6-chloro-4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?

The InChIKey is FDWMMEZSOPQCEM-ZSOIEALJSA-N. The full InChI is InChI=1S/C19H18BrClN2O6S/c20-12-6-11(7-13(21)17(12)29-10-16(25)26)8-14-18(27)23(19(28)30-14)9-15(24)22-4-2-1-3-5-22/h6-8H,1-5,9-10H2,(H,25,26)/b14-8-.

What are the key properties of 2-[2-bromo-6-chloro-4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?

2-[2-bromo-6-chloro-4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 517.79 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-bromo-6-chloro-4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 126381603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).