butyl 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

C27H21Cl2N3O8S — CID 126166280

About butyl 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

butyl 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 126166280) has the molecular formula C27H21Cl2N3O8S and a molecular weight of 618.45 g/mol. Its IUPAC name is butyl 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: butyl 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: 126166280
• Molecular Formula: C27H21Cl2N3O8S
• Molecular Weight: 618.45 g/mol
• Exact Mass: 617.04
• IUPAC Name: butyl 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: CCCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccc(Cl)cc4[N+](=O)[O-])o3)C2=O)ccc1Cl
• InChI: InChI=1S/C27H21Cl2N3O8S/c1-2-3-10-39-26(35)19-12-16(5-8-20(19)29)30-24(33)14-31-25(34)23(41-27(31)36)13-17-6-9-22(40-17)18-7-4-15(28)11-21(18)32(37)38/h4-9,11-13H,2-3,10,14H2,1H3,(H,30,33)/b23-13+
• InChIKey: OVQQLZWXKLWUIH-YDZHTSKRSA-N
• XLogP: 6.79
• TPSA: 149.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.45
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 butyl 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 butyl 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 126166280) is butyl 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 butyl 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 butyl 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 CCCCOC(=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 butyl 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 OVQQLZWXKLWUIH-YDZHTSKRSA-N. The full InChI is InChI=1S/C27H21Cl2N3O8S/c1-2-3-10-39-26(35)19-12-16(5-8-20(19)29)30-24(33)14-31-25(34)23(41-27(31)36)13-17-6-9-22(40-17)18-7-4-15(28)11-21(18)32(37)38/h4-9,11-13H,2-3,10,14H2,1H3,(H,30,33)/b23-13+.

What are the key properties of butyl 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?

butyl 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 618.45 g/mol, XLogP of 6.79, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 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 126166280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).