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

C22H17Cl2N3O7S — CID 126157747

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

propyl 2-chloro-5-[[2-[(5Z)-5-[(2-chloro-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (PubChem CID 126157747) has the molecular formula C22H17Cl2N3O7S and a molecular weight of 538.37 g/mol. Its IUPAC name is propyl 2-chloro-5-[[2-[(5Z)-5-[(2-chloro-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: propyl 2-chloro-5-[[2-[(5Z)-5-[(2-chloro-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• PubChem CID: 126157747
• Molecular Formula: C22H17Cl2N3O7S
• Molecular Weight: 538.37 g/mol
• Exact Mass: 537.02
• IUPAC Name: propyl 2-chloro-5-[[2-[(5Z)-5-[(2-chloro-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• SMILES: CCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C\c3cc([N+](=O)[O-])ccc3Cl)C2=O)ccc1Cl
• InChI: InChI=1S/C22H17Cl2N3O7S/c1-2-7-34-21(30)15-10-13(3-5-17(15)24)25-19(28)11-26-20(29)18(35-22(26)31)9-12-8-14(27(32)33)4-6-16(12)23/h3-6,8-10H,2,7,11H2,1H3,(H,25,28)/b18-9-
• InChIKey: BOCNJCTWZWREDA-NVMNQCDNSA-N
• XLogP: 5.14
• TPSA: 135.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.37
LogP ≤ 5	5.14
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': '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-[(2-chloro-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The IUPAC name of propyl 2-chloro-5-[[2-[(5Z)-5-[(2-chloro-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (CID 126157747) is propyl 2-chloro-5-[[2-[(5Z)-5-[(2-chloro-5-nitrophenyl)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-[(2-chloro-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The canonical SMILES for propyl 2-chloro-5-[[2-[(5Z)-5-[(2-chloro-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is CCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C\c3cc([N+](=O)[O-])ccc3Cl)C2=O)ccc1Cl.

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

The InChIKey is BOCNJCTWZWREDA-NVMNQCDNSA-N. The full InChI is InChI=1S/C22H17Cl2N3O7S/c1-2-7-34-21(30)15-10-13(3-5-17(15)24)25-19(28)11-26-20(29)18(35-22(26)31)9-12-8-14(27(32)33)4-6-16(12)23/h3-6,8-10H,2,7,11H2,1H3,(H,25,28)/b18-9-.

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

propyl 2-chloro-5-[[2-[(5Z)-5-[(2-chloro-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate has a molecular weight of 538.37 g/mol, XLogP of 5.14, 8 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-[(2-chloro-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is sourced from PubChem (CID 126157747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).