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

C23H20ClIN2O7S — CID 126171024

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

methyl 2-chloro-5-[[2-[(5E)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (PubChem CID 126171024) has the molecular formula C23H20ClIN2O7S and a molecular weight of 630.84 g/mol. Its IUPAC name is methyl 2-chloro-5-[[2-[(5E)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 2-chloro-5-[[2-[(5E)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• PubChem CID: 126171024
• Molecular Formula: C23H20ClIN2O7S
• Molecular Weight: 630.84 g/mol
• Exact Mass: 629.97
• IUPAC Name: methyl 2-chloro-5-[[2-[(5E)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• SMILES: CCOc1c(I)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Cl)c(C(=O)OC)c3)C2=O)cc1OC
• InChI: InChI=1S/C23H20ClIN2O7S/c1-4-34-20-16(25)7-12(8-17(20)32-2)9-18-21(29)27(23(31)35-18)11-19(28)26-13-5-6-15(24)14(10-13)22(30)33-3/h5-10H,4,11H2,1-3H3,(H,26,28)/b18-9+
• InChIKey: NFDOGFXAIPXCEE-GIJQJNRQSA-N
• XLogP: 4.81
• TPSA: 111.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.84
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The IUPAC name of methyl 2-chloro-5-[[2-[(5E)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (CID 126171024) is methyl 2-chloro-5-[[2-[(5E)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)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-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The canonical SMILES for methyl 2-chloro-5-[[2-[(5E)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is CCOc1c(I)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Cl)c(C(=O)OC)c3)C2=O)cc1OC.

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

The InChIKey is NFDOGFXAIPXCEE-GIJQJNRQSA-N. The full InChI is InChI=1S/C23H20ClIN2O7S/c1-4-34-20-16(25)7-12(8-17(20)32-2)9-18-21(29)27(23(31)35-18)11-19(28)26-13-5-6-15(24)14(10-13)22(30)33-3/h5-10H,4,11H2,1-3H3,(H,26,28)/b18-9+.

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

methyl 2-chloro-5-[[2-[(5E)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate has a molecular weight of 630.84 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-chloro-5-[[2-[(5E)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is sourced from PubChem (CID 126171024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).