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

C24H16ClN3O8S — CID 126160491

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

methyl 2-chloro-5-[[2-[(5E)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (PubChem CID 126160491) has the molecular formula C24H16ClN3O8S and a molecular weight of 541.93 g/mol. Its IUPAC name is methyl 2-chloro-5-[[2-[(5E)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 2-chloro-5-[[2-[(5E)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• PubChem CID: 126160491
• Molecular Formula: C24H16ClN3O8S
• Molecular Weight: 541.93 g/mol
• Exact Mass: 541.03
• IUPAC Name: methyl 2-chloro-5-[[2-[(5E)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• SMILES: COC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)C2=O)ccc1Cl
• InChI: InChI=1S/C24H16ClN3O8S/c1-35-23(31)17-10-14(4-8-18(17)25)26-21(29)12-27-22(30)20(37-24(27)32)11-16-7-9-19(36-16)13-2-5-15(6-3-13)28(33)34/h2-11H,12H2,1H3,(H,26,29)/b20-11+
• InChIKey: KASPRZNYXCOESL-RGVLZGJSSA-N
• XLogP: 4.97
• TPSA: 149.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.93
LogP ≤ 5	4.97
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 methyl 2-chloro-5-[[2-[(5E)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The IUPAC name of methyl 2-chloro-5-[[2-[(5E)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (CID 126160491) is methyl 2-chloro-5-[[2-[(5E)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.

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

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

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

The InChIKey is KASPRZNYXCOESL-RGVLZGJSSA-N. The full InChI is InChI=1S/C24H16ClN3O8S/c1-35-23(31)17-10-14(4-8-18(17)25)26-21(29)12-27-22(30)20(37-24(27)32)11-16-7-9-19(36-16)13-2-5-15(6-3-13)28(33)34/h2-11H,12H2,1H3,(H,26,29)/b20-11+.

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

methyl 2-chloro-5-[[2-[(5E)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate has a molecular weight of 541.93 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-chloro-5-[[2-[(5E)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is sourced from PubChem (CID 126160491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).