ethyl 2-chloro-5-[[2-[(5E)-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate

C26H20ClN3O8S — CID 126212106

About ethyl 2-chloro-5-[[2-[(5E)-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate

ethyl 2-chloro-5-[[2-[(5E)-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (PubChem CID 126212106) has the molecular formula C26H20ClN3O8S and a molecular weight of 569.98 g/mol. Its IUPAC name is ethyl 2-chloro-5-[[2-[(5E)-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 2-chloro-5-[[2-[(5E)-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• PubChem CID: 126212106
• Molecular Formula: C26H20ClN3O8S
• Molecular Weight: 569.98 g/mol
• Exact Mass: 569.07
• IUPAC Name: ethyl 2-chloro-5-[[2-[(5E)-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• SMILES: CCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccc(C)cc4[N+](=O)[O-])o3)C2=O)ccc1Cl
• InChI: InChI=1S/C26H20ClN3O8S/c1-3-37-25(33)18-11-15(5-8-19(18)27)28-23(31)13-29-24(32)22(39-26(29)34)12-16-6-9-21(38-16)17-7-4-14(2)10-20(17)30(35)36/h4-12H,3,13H2,1-2H3,(H,28,31)/b22-12+
• InChIKey: QJIQIVKIBKJWCU-WSDLNYQXSA-N
• XLogP: 5.67
• TPSA: 149.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.98
LogP ≤ 5	5.67
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The IUPAC name of ethyl 2-chloro-5-[[2-[(5E)-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (CID 126212106) is ethyl 2-chloro-5-[[2-[(5E)-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]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-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The canonical SMILES for ethyl 2-chloro-5-[[2-[(5E)-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is CCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccc(C)cc4[N+](=O)[O-])o3)C2=O)ccc1Cl.

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

The InChIKey is QJIQIVKIBKJWCU-WSDLNYQXSA-N. The full InChI is InChI=1S/C26H20ClN3O8S/c1-3-37-25(33)18-11-15(5-8-19(18)27)28-23(31)13-29-24(32)22(39-26(29)34)12-16-6-9-21(38-16)17-7-4-14(2)10-20(17)30(35)36/h4-12H,3,13H2,1-2H3,(H,28,31)/b22-12+.

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

ethyl 2-chloro-5-[[2-[(5E)-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate has a molecular weight of 569.98 g/mol, XLogP of 5.67, 8 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-[(5E)-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is sourced from PubChem (CID 126212106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).