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

C29H24ClN3O9S — CID 126157312

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

methyl 2-chloro-5-[[2-[(5E)-5-[[3-ethoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (PubChem CID 126157312) has the molecular formula C29H24ClN3O9S and a molecular weight of 626.04 g/mol. Its IUPAC name is methyl 2-chloro-5-[[2-[(5E)-5-[[3-ethoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 2-chloro-5-[[2-[(5E)-5-[[3-ethoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• PubChem CID: 126157312
• Molecular Formula: C29H24ClN3O9S
• Molecular Weight: 626.04 g/mol
• Exact Mass: 625.09
• IUPAC Name: methyl 2-chloro-5-[[2-[(5E)-5-[[3-ethoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• SMILES: CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Cl)c(C(=O)OC)c3)C2=O)ccc1OCc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C29H24ClN3O9S/c1-3-41-24-12-17(8-11-23(24)42-16-18-6-4-5-7-22(18)33(38)39)13-25-27(35)32(29(37)43-25)15-26(34)31-19-9-10-21(30)20(14-19)28(36)40-2/h4-14H,3,15-16H2,1-2H3,(H,31,34)/b25-13+
• InChIKey: FTWTWSRWFLSZQC-DHRITJCHSA-N
• XLogP: 5.69
• TPSA: 154.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.04
LogP ≤ 5	5.69
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 methyl 2-chloro-5-[[2-[(5E)-5-[[3-ethoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The IUPAC name of methyl 2-chloro-5-[[2-[(5E)-5-[[3-ethoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (CID 126157312) is methyl 2-chloro-5-[[2-[(5E)-5-[[3-ethoxy-4-[(2-nitrophenyl)methoxy]phenyl]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-[[3-ethoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The canonical SMILES for methyl 2-chloro-5-[[2-[(5E)-5-[[3-ethoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Cl)c(C(=O)OC)c3)C2=O)ccc1OCc1ccccc1[N+](=O)[O-].

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

The InChIKey is FTWTWSRWFLSZQC-DHRITJCHSA-N. The full InChI is InChI=1S/C29H24ClN3O9S/c1-3-41-24-12-17(8-11-23(24)42-16-18-6-4-5-7-22(18)33(38)39)13-25-27(35)32(29(37)43-25)15-26(34)31-19-9-10-21(30)20(14-19)28(36)40-2/h4-14H,3,15-16H2,1-2H3,(H,31,34)/b25-13+.

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

methyl 2-chloro-5-[[2-[(5E)-5-[[3-ethoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate has a molecular weight of 626.04 g/mol, XLogP of 5.69, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-chloro-5-[[2-[(5E)-5-[[3-ethoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is sourced from PubChem (CID 126157312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).