propyl 2-chloro-5-[[2-[(5E)-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate

C26H26ClIN2O7S — CID 126169628

About propyl 2-chloro-5-[[2-[(5E)-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate

propyl 2-chloro-5-[[2-[(5E)-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (PubChem CID 126169628) has the molecular formula C26H26ClIN2O7S and a molecular weight of 672.92 g/mol. Its IUPAC name is propyl 2-chloro-5-[[2-[(5E)-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: propyl 2-chloro-5-[[2-[(5E)-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• PubChem CID: 126169628
• Molecular Formula: C26H26ClIN2O7S
• Molecular Weight: 672.92 g/mol
• Exact Mass: 672.02
• IUPAC Name: propyl 2-chloro-5-[[2-[(5E)-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• SMILES: CCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3cc(I)c(OCC)c(OCC)c3)C2=O)ccc1Cl
• InChI: InChI=1S/C26H26ClIN2O7S/c1-4-9-37-25(33)17-13-16(7-8-18(17)27)29-22(31)14-30-24(32)21(38-26(30)34)12-15-10-19(28)23(36-6-3)20(11-15)35-5-2/h7-8,10-13H,4-6,9,14H2,1-3H3,(H,29,31)/b21-12+
• InChIKey: QEGIYFMQMHRFCV-CIAFOILYSA-N
• XLogP: 5.98
• TPSA: 111.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.92
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 propyl 2-chloro-5-[[2-[(5E)-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The IUPAC name of propyl 2-chloro-5-[[2-[(5E)-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (CID 126169628) is propyl 2-chloro-5-[[2-[(5E)-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.

What is the SMILES notation for propyl 2-chloro-5-[[2-[(5E)-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The canonical SMILES for propyl 2-chloro-5-[[2-[(5E)-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is CCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3cc(I)c(OCC)c(OCC)c3)C2=O)ccc1Cl.

What is the InChIKey of propyl 2-chloro-5-[[2-[(5E)-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The InChIKey is QEGIYFMQMHRFCV-CIAFOILYSA-N. The full InChI is InChI=1S/C26H26ClIN2O7S/c1-4-9-37-25(33)17-13-16(7-8-18(17)27)29-22(31)14-30-24(32)21(38-26(30)34)12-15-10-19(28)23(36-6-3)20(11-15)35-5-2/h7-8,10-13H,4-6,9,14H2,1-3H3,(H,29,31)/b21-12+.

What are the key properties of propyl 2-chloro-5-[[2-[(5E)-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

propyl 2-chloro-5-[[2-[(5E)-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate has a molecular weight of 672.92 g/mol, XLogP of 5.98, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 2-chloro-5-[[2-[(5E)-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is sourced from PubChem (CID 126169628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).