ethyl 2-chloro-5-[[2-[(5Z)-5-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate

C25H22ClN3O7S — CID 126160431

About ethyl 2-chloro-5-[[2-[(5Z)-5-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate

ethyl 2-chloro-5-[[2-[(5Z)-5-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (PubChem CID 126160431) has the molecular formula C25H22ClN3O7S and a molecular weight of 543.99 g/mol. Its IUPAC name is ethyl 2-chloro-5-[[2-[(5Z)-5-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 2-chloro-5-[[2-[(5Z)-5-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• PubChem CID: 126160431
• Molecular Formula: C25H22ClN3O7S
• Molecular Weight: 543.99 g/mol
• Exact Mass: 543.09
• IUPAC Name: ethyl 2-chloro-5-[[2-[(5Z)-5-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• SMILES: CCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCC#N)c(OCC)c3)C2=O)ccc1Cl
• InChI: InChI=1S/C25H22ClN3O7S/c1-3-34-20-11-15(5-8-19(20)36-10-9-27)12-21-23(31)29(25(33)37-21)14-22(30)28-16-6-7-18(26)17(13-16)24(32)35-4-2/h5-8,11-13H,3-4,10,14H2,1-2H3,(H,28,30)/b21-12-
• InChIKey: MVYVGTVXUMMIIT-MTJSOVHGSA-N
• XLogP: 4.49
• TPSA: 135.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.99
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[(5Z)-5-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The IUPAC name of ethyl 2-chloro-5-[[2-[(5Z)-5-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (CID 126160431) is ethyl 2-chloro-5-[[2-[(5Z)-5-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.

What is the SMILES notation for ethyl 2-chloro-5-[[2-[(5Z)-5-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The canonical SMILES for ethyl 2-chloro-5-[[2-[(5Z)-5-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is CCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCC#N)c(OCC)c3)C2=O)ccc1Cl.

What is the InChIKey of ethyl 2-chloro-5-[[2-[(5Z)-5-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The InChIKey is MVYVGTVXUMMIIT-MTJSOVHGSA-N. The full InChI is InChI=1S/C25H22ClN3O7S/c1-3-34-20-11-15(5-8-19(20)36-10-9-27)12-21-23(31)29(25(33)37-21)14-22(30)28-16-6-7-18(26)17(13-16)24(32)35-4-2/h5-8,11-13H,3-4,10,14H2,1-2H3,(H,28,30)/b21-12-.

What are the key properties of ethyl 2-chloro-5-[[2-[(5Z)-5-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

ethyl 2-chloro-5-[[2-[(5Z)-5-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate has a molecular weight of 543.99 g/mol, XLogP of 4.49, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-chloro-5-[[2-[(5Z)-5-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is sourced from PubChem (CID 126160431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).