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

C23H20ClN3O8S — CID 126159738

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

propyl 2-chloro-5-[[2-[(5E)-5-[(4-methoxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (PubChem CID 126159738) has the molecular formula C23H20ClN3O8S and a molecular weight of 533.95 g/mol. Its IUPAC name is propyl 2-chloro-5-[[2-[(5E)-5-[(4-methoxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: propyl 2-chloro-5-[[2-[(5E)-5-[(4-methoxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• PubChem CID: 126159738
• Molecular Formula: C23H20ClN3O8S
• Molecular Weight: 533.95 g/mol
• Exact Mass: 533.07
• IUPAC Name: propyl 2-chloro-5-[[2-[(5E)-5-[(4-methoxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• SMILES: CCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OC)c([N+](=O)[O-])c3)C2=O)ccc1Cl
• InChI: InChI=1S/C23H20ClN3O8S/c1-3-8-35-22(30)15-11-14(5-6-16(15)24)25-20(28)12-26-21(29)19(36-23(26)31)10-13-4-7-18(34-2)17(9-13)27(32)33/h4-7,9-11H,3,8,12H2,1-2H3,(H,25,28)/b19-10+
• InChIKey: LTXJHBOTCYWVEN-VXLYETTFSA-N
• XLogP: 4.50
• TPSA: 145.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.95
LogP ≤ 5	4.50
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-[(4-methoxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The IUPAC name of propyl 2-chloro-5-[[2-[(5E)-5-[(4-methoxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (CID 126159738) is propyl 2-chloro-5-[[2-[(5E)-5-[(4-methoxy-3-nitrophenyl)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-[(4-methoxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The canonical SMILES for propyl 2-chloro-5-[[2-[(5E)-5-[(4-methoxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is CCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OC)c([N+](=O)[O-])c3)C2=O)ccc1Cl.

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

The InChIKey is LTXJHBOTCYWVEN-VXLYETTFSA-N. The full InChI is InChI=1S/C23H20ClN3O8S/c1-3-8-35-22(30)15-11-14(5-6-16(15)24)25-20(28)12-26-21(29)19(36-23(26)31)10-13-4-7-18(34-2)17(9-13)27(32)33/h4-7,9-11H,3,8,12H2,1-2H3,(H,25,28)/b19-10+.

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

propyl 2-chloro-5-[[2-[(5E)-5-[(4-methoxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate has a molecular weight of 533.95 g/mol, XLogP of 4.50, 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-[(4-methoxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is sourced from PubChem (CID 126159738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).