propyl 2-chloro-5-[[2-[(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate

C23H18ClN3O9S — CID 126362764

About propyl 2-chloro-5-[[2-[(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate

propyl 2-chloro-5-[[2-[(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (PubChem CID 126362764) has the molecular formula C23H18ClN3O9S and a molecular weight of 547.93 g/mol. Its IUPAC name is propyl 2-chloro-5-[[2-[(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: propyl 2-chloro-5-[[2-[(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• PubChem CID: 126362764
• Molecular Formula: C23H18ClN3O9S
• Molecular Weight: 547.93 g/mol
• Exact Mass: 547.05
• IUPAC Name: propyl 2-chloro-5-[[2-[(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• SMILES: CCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C\c3cc4c(cc3[N+](=O)[O-])OCO4)C2=O)ccc1Cl
• InChI: InChI=1S/C23H18ClN3O9S/c1-2-5-34-22(30)14-8-13(3-4-15(14)24)25-20(28)10-26-21(29)19(37-23(26)31)7-12-6-17-18(36-11-35-17)9-16(12)27(32)33/h3-4,6-9H,2,5,10-11H2,1H3,(H,25,28)/b19-7-
• InChIKey: IZOPUIMHZAVKDT-GXHLCREISA-N
• XLogP: 4.22
• TPSA: 154.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.93
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The IUPAC name of propyl 2-chloro-5-[[2-[(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (CID 126362764) is propyl 2-chloro-5-[[2-[(5Z)-5-[(6-nitro-1,3-benzodioxol-5-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-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The canonical SMILES for propyl 2-chloro-5-[[2-[(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is CCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C\c3cc4c(cc3[N+](=O)[O-])OCO4)C2=O)ccc1Cl.

What is the InChIKey of propyl 2-chloro-5-[[2-[(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The InChIKey is IZOPUIMHZAVKDT-GXHLCREISA-N. The full InChI is InChI=1S/C23H18ClN3O9S/c1-2-5-34-22(30)14-8-13(3-4-15(14)24)25-20(28)10-26-21(29)19(37-23(26)31)7-12-6-17-18(36-11-35-17)9-16(12)27(32)33/h3-4,6-9H,2,5,10-11H2,1H3,(H,25,28)/b19-7-.

What are the key properties of propyl 2-chloro-5-[[2-[(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

propyl 2-chloro-5-[[2-[(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate has a molecular weight of 547.93 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 2-chloro-5-[[2-[(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is sourced from PubChem (CID 126362764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).