propyl 2-chloro-5-[[2-[(5Z)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate

C26H20Cl2N2O6S2 — CID 126178949

About propyl 2-chloro-5-[[2-[(5Z)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate

propyl 2-chloro-5-[[2-[(5Z)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (PubChem CID 126178949) has the molecular formula C26H20Cl2N2O6S2 and a molecular weight of 591.49 g/mol. Its IUPAC name is propyl 2-chloro-5-[[2-[(5Z)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: propyl 2-chloro-5-[[2-[(5Z)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• PubChem CID: 126178949
• Molecular Formula: C26H20Cl2N2O6S2
• Molecular Weight: 591.49 g/mol
• Exact Mass: 590.01
• IUPAC Name: propyl 2-chloro-5-[[2-[(5Z)-5-[[5-(4-chlorophenyl)sulfanylfuran-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(Sc4ccc(Cl)cc4)o3)C2=O)ccc1Cl
• InChI: InChI=1S/C26H20Cl2N2O6S2/c1-2-11-35-25(33)19-12-16(5-9-20(19)28)29-22(31)14-30-24(32)21(38-26(30)34)13-17-6-10-23(36-17)37-18-7-3-15(27)4-8-18/h3-10,12-13H,2,11,14H2,1H3,(H,29,31)/b21-13-
• InChIKey: FMOLLWADGHTLCI-BKUYFWCQSA-N
• XLogP: 6.98
• TPSA: 105.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.49
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 propyl 2-chloro-5-[[2-[(5Z)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The IUPAC name of propyl 2-chloro-5-[[2-[(5Z)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (CID 126178949) is propyl 2-chloro-5-[[2-[(5Z)-5-[[5-(4-chlorophenyl)sulfanylfuran-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-[(5Z)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The canonical SMILES for propyl 2-chloro-5-[[2-[(5Z)-5-[[5-(4-chlorophenyl)sulfanylfuran-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(Sc4ccc(Cl)cc4)o3)C2=O)ccc1Cl.

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

The InChIKey is FMOLLWADGHTLCI-BKUYFWCQSA-N. The full InChI is InChI=1S/C26H20Cl2N2O6S2/c1-2-11-35-25(33)19-12-16(5-9-20(19)28)29-22(31)14-30-24(32)21(38-26(30)34)13-17-6-10-23(36-17)37-18-7-3-15(27)4-8-18/h3-10,12-13H,2,11,14H2,1H3,(H,29,31)/b21-13-.

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

propyl 2-chloro-5-[[2-[(5Z)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate has a molecular weight of 591.49 g/mol, XLogP of 6.98, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 2-chloro-5-[[2-[(5Z)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is sourced from PubChem (CID 126178949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).