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

C21H16ClIN2O6S — CID 126280488

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

methyl 2-chloro-5-[[2-[(5Z)-5-[(3-iodo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (PubChem CID 126280488) has the molecular formula C21H16ClIN2O6S and a molecular weight of 586.79 g/mol. Its IUPAC name is methyl 2-chloro-5-[[2-[(5Z)-5-[(3-iodo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 2-chloro-5-[[2-[(5Z)-5-[(3-iodo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• PubChem CID: 126280488
• Molecular Formula: C21H16ClIN2O6S
• Molecular Weight: 586.79 g/mol
• Exact Mass: 585.95
• IUPAC Name: methyl 2-chloro-5-[[2-[(5Z)-5-[(3-iodo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• SMILES: COC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OC)c(I)c3)C2=O)ccc1Cl
• InChI: InChI=1S/C21H16ClIN2O6S/c1-30-16-6-3-11(7-15(16)23)8-17-19(27)25(21(29)32-17)10-18(26)24-12-4-5-14(22)13(9-12)20(28)31-2/h3-9H,10H2,1-2H3,(H,24,26)/b17-8-
• InChIKey: VXCNKUCOZRHAEA-IUXPMGMMSA-N
• XLogP: 4.41
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.79
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of methyl 2-chloro-5-[[2-[(5Z)-5-[(3-iodo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (CID 126280488) is methyl 2-chloro-5-[[2-[(5Z)-5-[(3-iodo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.

What is the SMILES notation for methyl 2-chloro-5-[[2-[(5Z)-5-[(3-iodo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The canonical SMILES for methyl 2-chloro-5-[[2-[(5Z)-5-[(3-iodo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is COC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OC)c(I)c3)C2=O)ccc1Cl.

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

The InChIKey is VXCNKUCOZRHAEA-IUXPMGMMSA-N. The full InChI is InChI=1S/C21H16ClIN2O6S/c1-30-16-6-3-11(7-15(16)23)8-17-19(27)25(21(29)32-17)10-18(26)24-12-4-5-14(22)13(9-12)20(28)31-2/h3-9H,10H2,1-2H3,(H,24,26)/b17-8-.

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

methyl 2-chloro-5-[[2-[(5Z)-5-[(3-iodo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate has a molecular weight of 586.79 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-chloro-5-[[2-[(5Z)-5-[(3-iodo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is sourced from PubChem (CID 126280488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).