ethyl 2-chloro-5-[[2-[(5E)-5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate

C26H27ClN2O7S — CID 126164288

About ethyl 2-chloro-5-[[2-[(5E)-5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate

ethyl 2-chloro-5-[[2-[(5E)-5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (PubChem CID 126164288) has the molecular formula C26H27ClN2O7S and a molecular weight of 547.03 g/mol. Its IUPAC name is ethyl 2-chloro-5-[[2-[(5E)-5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 2-chloro-5-[[2-[(5E)-5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• PubChem CID: 126164288
• Molecular Formula: C26H27ClN2O7S
• Molecular Weight: 547.03 g/mol
• Exact Mass: 546.12
• IUPAC Name: ethyl 2-chloro-5-[[2-[(5E)-5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• SMILES: CCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OC(C)C)c(OCC)c3)C2=O)ccc1Cl
• InChI: InChI=1S/C26H27ClN2O7S/c1-5-34-21-11-16(7-10-20(21)36-15(3)4)12-22-24(31)29(26(33)37-22)14-23(30)28-17-8-9-19(27)18(13-17)25(32)35-6-2/h7-13,15H,5-6,14H2,1-4H3,(H,28,30)/b22-12+
• InChIKey: JOBADTCTNQGTPA-WSDLNYQXSA-N
• XLogP: 5.38
• TPSA: 111.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.03
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 ethyl 2-chloro-5-[[2-[(5E)-5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The IUPAC name of ethyl 2-chloro-5-[[2-[(5E)-5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (CID 126164288) is ethyl 2-chloro-5-[[2-[(5E)-5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.

What is the SMILES notation for ethyl 2-chloro-5-[[2-[(5E)-5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The canonical SMILES for ethyl 2-chloro-5-[[2-[(5E)-5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is CCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OC(C)C)c(OCC)c3)C2=O)ccc1Cl.

What is the InChIKey of ethyl 2-chloro-5-[[2-[(5E)-5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The InChIKey is JOBADTCTNQGTPA-WSDLNYQXSA-N. The full InChI is InChI=1S/C26H27ClN2O7S/c1-5-34-21-11-16(7-10-20(21)36-15(3)4)12-22-24(31)29(26(33)37-22)14-23(30)28-17-8-9-19(27)18(13-17)25(32)35-6-2/h7-13,15H,5-6,14H2,1-4H3,(H,28,30)/b22-12+.

What are the key properties of ethyl 2-chloro-5-[[2-[(5E)-5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

ethyl 2-chloro-5-[[2-[(5E)-5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate has a molecular weight of 547.03 g/mol, XLogP of 5.38, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-chloro-5-[[2-[(5E)-5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is sourced from PubChem (CID 126164288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).