3-[[4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]methyl]benzoic acid

C27H27IN2O7S — CID 126390967

About 3-[[4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]methyl]benzoic acid

3-[[4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]methyl]benzoic acid (PubChem CID 126390967) has the molecular formula C27H27IN2O7S and a molecular weight of 650.49 g/mol. Its IUPAC name is 3-[[4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]methyl]benzoic acid
• PubChem CID: 126390967
• Molecular Formula: C27H27IN2O7S
• Molecular Weight: 650.49 g/mol
• Exact Mass: 650.06
• IUPAC Name: 3-[[4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]methyl]benzoic acid
• SMILES: CCOc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc(I)c1OCc1cccc(C(=O)O)c1
• InChI: InChI=1S/C27H27IN2O7S/c1-2-36-21-13-18(12-20(28)24(21)37-16-17-7-6-8-19(11-17)26(33)34)14-22-25(32)30(27(35)38-22)15-23(31)29-9-4-3-5-10-29/h6-8,11-14H,2-5,9-10,15-16H2,1H3,(H,33,34)/b22-14-
• InChIKey: NIFIDRSRGVCNMH-HMAPJEAMSA-N
• XLogP: 5.02
• TPSA: 113.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.49
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', '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 3-[[4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]methyl]benzoic acid?

The IUPAC name of 3-[[4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]methyl]benzoic acid (CID 126390967) is 3-[[4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]methyl]benzoic acid.

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

The canonical SMILES for 3-[[4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]methyl]benzoic acid is CCOc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc(I)c1OCc1cccc(C(=O)O)c1.

What is the InChIKey of 3-[[4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]methyl]benzoic acid?

The InChIKey is NIFIDRSRGVCNMH-HMAPJEAMSA-N. The full InChI is InChI=1S/C27H27IN2O7S/c1-2-36-21-13-18(12-20(28)24(21)37-16-17-7-6-8-19(11-17)26(33)34)14-22-25(32)30(27(35)38-22)15-23(31)29-9-4-3-5-10-29/h6-8,11-14H,2-5,9-10,15-16H2,1H3,(H,33,34)/b22-14-.

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

3-[[4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]methyl]benzoic acid has a molecular weight of 650.49 g/mol, XLogP of 5.02, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]methyl]benzoic acid is sourced from PubChem (CID 126390967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).