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

C26H19Cl2N3O8S — CID 126160663

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

propyl 2-chloro-5-[[2-[(5E)-5-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (PubChem CID 126160663) has the molecular formula C26H19Cl2N3O8S and a molecular weight of 604.42 g/mol. Its IUPAC name is propyl 2-chloro-5-[[2-[(5E)-5-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: propyl 2-chloro-5-[[2-[(5E)-5-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• PubChem CID: 126160663
• Molecular Formula: C26H19Cl2N3O8S
• Molecular Weight: 604.42 g/mol
• Exact Mass: 603.03
• IUPAC Name: propyl 2-chloro-5-[[2-[(5E)-5-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• SMILES: CCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccc(Cl)cc4[N+](=O)[O-])o3)C2=O)ccc1Cl
• InChI: InChI=1S/C26H19Cl2N3O8S/c1-2-9-38-25(34)18-11-15(4-7-19(18)28)29-23(32)13-30-24(33)22(40-26(30)35)12-16-5-8-21(39-16)17-6-3-14(27)10-20(17)31(36)37/h3-8,10-12H,2,9,13H2,1H3,(H,29,32)/b22-12+
• InChIKey: NXDBNSYUCYAMBB-WSDLNYQXSA-N
• XLogP: 6.40
• TPSA: 149.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.42
LogP ≤ 5	6.40
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 propyl 2-chloro-5-[[2-[(5E)-5-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The IUPAC name of propyl 2-chloro-5-[[2-[(5E)-5-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (CID 126160663) is propyl 2-chloro-5-[[2-[(5E)-5-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]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-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

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

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

The InChIKey is NXDBNSYUCYAMBB-WSDLNYQXSA-N. The full InChI is InChI=1S/C26H19Cl2N3O8S/c1-2-9-38-25(34)18-11-15(4-7-19(18)28)29-23(32)13-30-24(33)22(40-26(30)35)12-16-5-8-21(39-16)17-6-3-14(27)10-20(17)31(36)37/h3-8,10-12H,2,9,13H2,1H3,(H,29,32)/b22-12+.

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

propyl 2-chloro-5-[[2-[(5E)-5-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate has a molecular weight of 604.42 g/mol, XLogP of 6.40, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 2-chloro-5-[[2-[(5E)-5-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is sourced from PubChem (CID 126160663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).